3-{1-[(3-cyanophenyl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 452109
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: N#Cc1cc(CN2CCC(CCC(=O)N)CC2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)CCC(=O)N
• InChI: InChI=1S/C16H21N3O/c17-11-14-2-1-3-15(10-14)12-19-8-6-13(7-9-19)4-5-16(18)20/h1-3,10,13H,4-9,12H2,(H2,18,20)
• InChIKey: MHTGKUAJINALHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-cyanophenyl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: 3-{1-[(3-cyanophenyl)methyl]piperidin-4-yl}propanamide
• Synonyms: 3-[1-(3-cyanobenzyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.42798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3429111
• LogD (pH = 7.4): 0.36751378
• Log P: 1.670077
• Molar Refractivity: 79.7025 cm^3
• Polarizability: 30.735905 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -2.03
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 5