1-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]cyclohexane-1-carboxamide

• ChemBase ID: 642756
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: C(=O)(C1(c2ccccc2)CCCCC1)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C24H31N3O/c28-23(24(14-6-2-7-15-24)20-10-3-1-4-11-20)26-22-13-9-17-27(19-22)18-21-12-5-8-16-25-21/h1,3-5,8,10-12,16,22H,2,6-7,9,13-15,17-19H2,(H,26,28)
• InChIKey: MELXDUMDKLUTBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]cyclohexane-1-carboxamide
• IUPAC Traditional name: 1-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]cyclohexane-1-carboxamide
• Synonyms: 1-phenyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.889893
• LogD (pH = 7.4): 3.9978013
• Log P: 4.06919
• Molar Refractivity: 112.3246 cm^3
• Polarizability: 44.261368 Å^3
• Polar Surface Area: 45.23 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: 4.09
• LOG S: -4.44
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5