N-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 537128
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: C(=O)(c1cnccc1)NCC1CN(Cc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H25N3O2/c27-23(21-5-1-11-24-15-21)25-14-19-4-2-12-26(17-19)16-18-7-9-20(10-8-18)22-6-3-13-28-22/h1,3,5-11,13,15,19H,2,4,12,14,16-17H2,(H,25,27)
• InChIKey: GPXMNTQOHRVMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• Synonyms: N-({1-[4-(2-furyl)benzyl]-3-piperidinyl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35413098
• LogD (pH = 7.4): 1.2926121
• Log P: 2.7907984
• Molar Refractivity: 110.1862 cm^3
• Polarizability: 43.38025 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.85
• LOG S: -4.68
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6