3-[(dimethylamino)methyl]-1-(1H-indole-7-carbonyl)piperidin-3-ol

• ChemBase编号: 709215
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(c1c2[nH]ccc2ccc1)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cccc2c1[nH]cc2)C
• InChI: InChI=1S/C17H23N3O2/c1-19(2)11-17(22)8-4-10-20(12-17)16(21)14-6-3-5-13-7-9-18-15(13)14/h3,5-7,9,18,22H,4,8,10-12H2,1-2H3
• InChIKey: QPDAPBXTLKMLND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(1H-indole-7-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(1H-indole-7-carbonyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(1H-indol-7-ylcarbonyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.963452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1091592
• LogD (pH = 7.4): -0.5121743
• Log P: 1.087876
• 摩尔折射率: 87.4285 cm^3
• 极化性: 34.522034 Å^3
• 极化表面积: 59.57 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: -0.12
• LOG S: -2.61
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3