(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(1-methyl-1H-indol-4-yl)methyl]piperidin-4-ol

• ChemBase编号: 672138
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: c12ccn(c1cccc2CN1C[C@H]([C@@](CC1)(CCOC)O)C)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cccc2c1ccn2C
• InChI: InChI=1S/C19H28N2O2/c1-15-13-21(11-8-19(15,22)9-12-23-3)14-16-5-4-6-18-17(16)7-10-20(18)2/h4-7,10,15,22H,8-9,11-14H2,1-3H3/t15-,19-/m1/s1
• InChIKey: PKCQTQHZTZWZQN-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(1-methyl-1H-indol-4-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(1-methylindol-4-yl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(1-methyl-1H-indol-4-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3821329
• LogD (pH = 7.4): -0.012402369
• Log P: 1.9712167
• 摩尔折射率: 94.5231 cm^3
• 极化性: 37.84511 Å^3
• 极化表面积: 37.63 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: 1
• Log P: 1.73
• LOG S: -1.98
• 极化表面积: 37.63 Å^2
• 可自由旋转的化学键: 5