3-[3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indol-1-yl]propanamide

• ChemBase编号: 452752
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C23H32N4O2/c24-22(28)11-15-27-17-18(20-7-1-2-8-21(20)27)16-26-12-4-3-6-19(26)10-14-25-13-5-9-23(25)29/h1-2,7-8,17,19H,3-6,9-16H2,(H2,24,28)
• InChIKey: AMCJYPXLBJRHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indol-1-yl]propanamide
• IUPAC传统名: 3-[3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)indol-1-yl]propanamide
• 别名: 3-[3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.349136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7927247
• LogD (pH = 7.4): -0.4937279
• Log P: 1.5877688
• 摩尔折射率: 115.0533 cm^3
• 极化性: 45.64445 Å^3
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.17
• 极化表面积: 71.57 Å^2
• 可自由旋转的化学键: 8