(3R,4R)-4-cyclobutyl-4-hydroxy-N-(4-methoxyphenyl)-3-methylpiperidine-1-carboxamide

• ChemBase ID: 354154
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(C1CCC1)O)C)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C18H26N2O3/c1-13-12-20(11-10-18(13,22)14-4-3-5-14)17(21)19-15-6-8-16(23-2)9-7-15/h6-9,13-14,22H,3-5,10-12H2,1-2H3,(H,19,21)/t13-,18+/m1/s1
• InChIKey: GFPWVSHWJRNEAA-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclobutyl-4-hydroxy-N-(4-methoxyphenyl)-3-methylpiperidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-4-cyclobutyl-4-hydroxy-N-(4-methoxyphenyl)-3-methylpiperidine-1-carboxamide
• Synonyms: (3R*,4R*)-4-cyclobutyl-4-hydroxy-N-(4-methoxyphenyl)-3-methylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.844179
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1133893
• LogD (pH = 7.4): 2.1133893
• Log P: 2.1133893
• Molar Refractivity: 90.4276 cm^3
• Polarizability: 34.600582 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.27
• LOG S: -3.46
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3