(3R,4R)-N-(3-ethylphenyl)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

• ChemBase编号: 741107
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)Nc1cc(ccc1)CC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C18H28N2O3/c1-4-15-6-5-7-16(12-15)19-17(21)20-10-8-18(22,9-11-23-3)14(2)13-20/h5-7,12,14,22H,4,8-11,13H2,1-3H3,(H,19,21)/t14-,18-/m1/s1
• InChIKey: KDNZDKXBLYPSEL-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-(3-ethylphenyl)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-(3-ethylphenyl)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• 别名: (3R*,4R*)-N-(3-ethylphenyl)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.374961
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0168889
• LogD (pH = 7.4): 2.0168884
• Log P: 2.0168889
• 摩尔折射率: 92.9725 cm^3
• 极化性: 35.265602 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.2
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5