(3R,4R)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 481386
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H30N2O2/c1-14-12-22(10-8-20(14,23)9-11-24-4)13-17-6-5-7-18-15(2)16(3)21-19(17)18/h5-7,14,21,23H,8-13H2,1-4H3/t14-,20-/m1/s1
• InChIKey: USRFLTVMFWWIFR-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.86805606
• LogD (pH = 7.4): 0.55415255
• Log P: 2.4605234
• 摩尔折射率: 99.8173 cm^3
• 极化性: 39.612465 Å^3
• 极化表面积: 48.49 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: 2.25
• LOG S: -2.52
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5