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

• ChemBase编号: 520225
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C19H28N2O3/c1-14-13-21(11-10-19(14,23)16-4-3-5-16)18(22)20-12-15-6-8-17(24-2)9-7-15/h6-9,14,16,23H,3-5,10-13H2,1-2H3,(H,20,22)/t14-,19+/m1/s1
• InChIKey: HWBFEPLUJXMEBD-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.226201
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8202939
• LogD (pH = 7.4): 1.8202939
• Log P: 1.820294
• 摩尔折射率: 93.4818 cm^3
• 极化性: 36.449818 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.91
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4