5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 402421
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C27H31N5O3/c1-2-12-27(25(34)32(26(35)30-27)17-11-22-5-3-4-13-28-22)21-9-15-31(16-10-21)24(33)20-7-6-19-8-14-29-23(19)18-20/h3-8,13-14,18,21,29H,2,9-12,15-17H2,1H3,(H,30,35)
• InChIKey: VEXDGGPUZODFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(1H-indol-6-ylcarbonyl)-4-piperidinyl]-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.3623495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8338614
• LogD (pH = 7.4): 2.877161
• Log P: 2.877792
• 摩尔折射率: 132.4566 cm^3
• 极化性: 51.959045 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -6.94
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5