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

• ChemBase编号: 673929
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H31N3O/c1-16-17(2)22-20-18(7-5-8-19(16)20)13-24-12-6-9-21(25,15-24)14-23-10-3-4-11-23/h5,7-8,22,25H,3-4,6,9-15H2,1-2H3
• InChIKey: YDUKZVPVAXFTTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.040991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7693791
• LogD (pH = 7.4): -0.21068856
• Log P: 2.8500605
• 摩尔折射率: 104.8313 cm^3
• 极化性: 41.584057 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: 3.29
• LOG S: -3.49
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4