CAS 22352-81-4

1 2D Structure

CAS 22352-81-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,3,3-trideuterio-N-phenyl-N-piperidin-4-ylpropanamide;hydrochloride

2.1.2 InChI

InChI=1S/C14H20N2O.ClH/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13;/h3-7,13,15H,2,8-11H2,1H3;1H/i1D3;

2.1.3 InChI Key

KQGAIRYUMBGZQC-NIIDSAIPSA-N

2.1.4 Canonical SMILES

CCC(=O)N(C1CCNCC1)C2=CC=CC=C2.Cl

2.1.5 Isomeric SMILES

[2H]C([2H])([2H])CC(=O)N(C1CCNCC1)C2=CC=CC=C2.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid10858216

2. N-phenyl-n-(piperidin-4-yl)(3,3,3-~2~h_3_)propanamide--hydrogen Chloride (1/1)

2.3 Create Date

2013-11-01

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₁ClN₂O
Molecular Weight	271.80 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	271.1530712 g/mol
Monoisotopic Mass	271.1530712 g/mol
Topological Polar Surface Area	32.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	243
Isotope Atom Count	3
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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