(3R,4R)-4-cyclopropyl-4-hydroxy-3-methyl-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 385172
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)NCc2ccc(cc2)C)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C18H26N2O2/c1-13-3-5-15(6-4-13)11-19-17(21)20-10-9-18(22,14(2)12-20)16-7-8-16/h3-6,14,16,22H,7-12H2,1-2H3,(H,19,21)/t14-,18+/m1/s1
• InChIKey: KILLPBRWYKYYIU-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-4-hydroxy-3-methyl-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-4-cyclopropyl-4-hydroxy-3-methyl-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
• 别名: (3R*,4R*)-4-cyclopropyl-4-hydroxy-3-methyl-N-(4-methylbenzyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.248232
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0468178
• LogD (pH = 7.4): 2.046818
• Log P: 2.046818
• 摩尔折射率: 87.4588 cm^3
• 极化性: 33.851505 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.68
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3