CAS 16771-85-0

1 2D Structure

CAS 16771-85-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-methoxypropyl)piperidin-4-one

2.1.2 InChI

InChI=1S/C9H17NO2/c1-12-8-2-5-10-6-3-9(11)4-7-10/h2-8H2,1H3

2.1.3 InChI Key

QFWBXLYVHOMANN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COCCCN1CCC(=O)CC1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 16771-85-0

2. 4-piperidinone, 1-(3-methoxypropyl)-

3. Schembl2968569

4. 1-(3-methoxypropyl)4piperidone

5. Dtxsid001298260

6. L-(3-methoxypropyl)-4-piperidone

7. 1-(3-methoxypropyl)-4-piperidone

8. 1-(3-methoxypropyl)-4-piperidinone

9. Mfcd11104530

10. Zinc34974468

11. Akos009330712

12. Am85325

13. Sb41111

14. As-62919

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₇NO₂
Molecular Weight	171.24 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	171.125928785 g/mol
Monoisotopic Mass	171.125928785 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	138
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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