1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 620599
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: Cc1cccc2c1[nH]c(c2C)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C21H31N3O/c1-16-6-5-7-18-17(2)19(22-20(16)18)14-23-12-8-21(25,9-13-23)15-24-10-3-4-11-24/h5-7,22,25H,3-4,8-15H2,1-2H3
• InChIKey: XFVPJKHADIMGQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.329682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3707561
• LogD (pH = 7.4): -0.7156161
• Log P: 2.6265187
• 摩尔折射率: 104.8211 cm^3
• 极化性: 41.586872 Å^3
• 极化表面积: 42.5 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: 2.88
• LOG S: -3.14
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4