N-[(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 468609
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C(=O)(c1cnccc1)NCC1CN(Cc2cc(OC3CCCC3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C24H31N3O2/c28-24(21-8-4-12-25-16-21)26-15-20-7-5-13-27(18-20)17-19-6-3-11-23(14-19)29-22-9-1-2-10-22/h3-4,6,8,11-12,14,16,20,22H,1-2,5,7,9-10,13,15,17-18H2,(H,26,28)
• InChIKey: VLPLTQOSFSBCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• Synonyms: N-({1-[3-(cyclopentyloxy)benzyl]-3-piperidinyl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39308238
• LogD (pH = 7.4): 2.1472492
• Log P: 3.2803571
• Molar Refractivity: 115.5355 cm^3
• Polarizability: 44.701813 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -4.79
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7