N-[(3R,4R)-3-hydroxy-1-{[4-(3-methylphenyl)phenyl]methyl}piperidin-4-yl]pyridine-4-carboxamide

• ChemBase ID: 375729
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC1)Cc1ccc(c2cc(ccc2)C)cc1)O)c1ccncc1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C25H27N3O2/c1-18-3-2-4-22(15-18)20-7-5-19(6-8-20)16-28-14-11-23(24(29)17-28)27-25(30)21-9-12-26-13-10-21/h2-10,12-13,15,23-24,29H,11,14,16-17H2,1H3,(H,27,30)/t23-,24-/m1/s1
• InChIKey: VANOQAJLCBZATA-DNQXCXABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-{[4-(3-methylphenyl)phenyl]methyl}piperidin-4-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-{[4-(3-methylphenyl)phenyl]methyl}piperidin-4-yl]pyridine-4-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[(3'-methylbiphenyl-4-yl)methyl]piperidin-4-yl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3794975
• LogD (pH = 7.4): 2.1561182
• Log P: 3.051521
• Molar Refractivity: 119.2144 cm^3
• Polarizability: 47.068405 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -4.22
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5