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

• ChemBase编号: 354154
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-4-hydroxy-N-(4-methoxyphenyl)-3-methylpiperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-4-cyclobutyl-4-hydroxy-N-(4-methoxyphenyl)-3-methylpiperidine-1-carboxamide
• 别名: (3R*,4R*)-4-cyclobutyl-4-hydroxy-N-(4-methoxyphenyl)-3-methylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.844179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1133893
• LogD (pH = 7.4): 2.1133893
• Log P: 2.1133893
• 摩尔折射率: 90.4276 cm^3
• 极化性: 34.600582 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.46
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3