1-[(3-methyl-1H-indol-2-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 825531
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: Cc1c(CN2CCC(CC2)(O)c2cccnc2)[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N3O/c1-15-17-6-2-3-7-18(17)22-19(15)14-23-11-8-20(24,9-12-23)16-5-4-10-21-13-16/h2-7,10,13,22,24H,8-9,11-12,14H2,1H3
• InChIKey: ARRKUWCRXPTSAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1H-indol-2-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[(3-methyl-1H-indol-2-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(3-methyl-1H-indol-2-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.786776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.60008156
• LogD (pH = 7.4): 1.1899339
• Log P: 2.195456
• 摩尔折射率: 96.6755 cm^3
• 极化性: 38.503456 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -1.5
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3