1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(1-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 329371
• 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)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H29N3O2/c1-22-14-17(18-7-2-3-8-19(18)22)13-20(25)24-12-6-9-21(26,16-24)15-23-10-4-5-11-23/h2-3,7-8,14,26H,4-6,9-13,15-16H2,1H3
• InChIKey: FAPJEEGRLDBRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(1-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(1-methylindol-3-yl)ethanone
• 别名: 1-[(1-methyl-1H-indol-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0222025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6370665
• LogD (pH = 7.4): -0.22671263
• Log P: 1.6975149
• 摩尔折射率: 103.9176 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.73
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4