1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(1-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 857571
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H29N3O2/c1-22-14-16(19-6-2-3-7-20(19)22)13-21(26)23-11-8-17(9-12-23)24-10-4-5-18(25)15-24/h2-3,6-7,14,17-18,25H,4-5,8-13,15H2,1H3
• InChIKey: BOVTVSDXFFPMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(1-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-2-(1-methylindol-3-yl)ethanone
• 别名: 1'-[(1-methyl-1H-indol-3-yl)acetyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.88596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.903911
• LogD (pH = 7.4): -0.40137047
• Log P: 1.3761103
• 摩尔折射率: 103.919 cm^3
• 极化性: 41.297535 Å^3
• 极化表面积: 48.71 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: 1
• Log P: 1.91
• LOG S: -3.42
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 3