(3R,4R)-1-(1H-indole-6-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 715191
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C18H24N2O3/c1-13-12-20(9-6-18(13,22)7-10-23-2)17(21)15-4-3-14-5-8-19-16(14)11-15/h3-5,8,11,13,19,22H,6-7,9-10,12H2,1-2H3/t13-,18-/m1/s1
• InChIKey: PBUHXFLYKNALIS-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1H-indole-6-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(1H-indole-6-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(1H-indol-6-ylcarbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.316723
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1041362
• LogD (pH = 7.4): 1.1041362
• Log P: 1.1041363
• 摩尔折射率: 89.9555 cm^3
• 极化性: 35.52054 Å^3
• 极化表面积: 65.56 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: 0.41
• LOG S: -1.86
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4