1-[(1-ethyl-1H-indol-6-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 681084
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: n1(c2c(cc1)ccc(c2)CN1CC(CN2CCCC2)(O)CCC1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H31N3O/c1-2-24-13-8-19-7-6-18(14-20(19)24)15-23-12-5-9-21(25,17-23)16-22-10-3-4-11-22/h6-8,13-14,25H,2-5,9-12,15-17H2,1H3
• InChIKey: JOHZPSIVVVXPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-indol-6-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(1-ethylindol-6-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(1-ethyl-1H-indol-6-yl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.041147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5406256
• LogD (pH = 7.4): -0.09273657
• Log P: 2.7175617
• 摩尔折射率: 104.2857 cm^3
• 极化性: 41.66244 Å^3
• 极化表面积: 31.64 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: 3.29
• LOG S: -3.49
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5