N-[(1-{[4-(benzyloxy)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 470848
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: C(=O)(c1cnccc1)NCC1CN(Cc2ccc(OCc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C26H29N3O2/c30-26(24-9-4-14-27-17-24)28-16-23-8-5-15-29(19-23)18-21-10-12-25(13-11-21)31-20-22-6-2-1-3-7-22/h1-4,6-7,9-14,17,23H,5,8,15-16,18-20H2,(H,28,30)
• InChIKey: POGRSJPRGRDKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[4-(benzyloxy)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-{[4-(benzyloxy)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• Synonyms: N-({1-[4-(benzyloxy)benzyl]-3-piperidinyl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74226886
• LogD (pH = 7.4): 2.491722
• Log P: 3.6501284
• Molar Refractivity: 123.7349 cm^3
• Polarizability: 47.667007 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.26
• LOG S: -5.18
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8