2-cyclopentyl-N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-phenylacetamide

• ChemBase编号: 494697
• 分子式: C32H39N3O2
• 平均质量: 497.67096
• 单一同位素质量: 497.3042275
• SMILES: C(=O)(N(Cc1c(nc2c(c1)cccc2C)N1CCC(CC1)O)C1CC1)C(c1ccccc1)C1CCCC1
• Canonical SMILES: OC1CCN(CC1)c1nc2c(C)cccc2cc1CN(C(=O)C(c1ccccc1)C1CCCC1)C1CC1
• InChI: InChI=1S/C32H39N3O2/c1-22-8-7-13-25-20-26(31(33-30(22)25)34-18-16-28(36)17-19-34)21-35(27-14-15-27)32(37)29(24-11-5-6-12-24)23-9-3-2-4-10-23/h2-4,7-10,13,20,24,27-29,36H,5-6,11-12,14-19,21H2,1H3
• InChIKey: BDBKITGXEGLKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-phenylacetamide
• IUPAC传统名: 2-cyclopentyl-N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-2-phenylacetamide
• 别名: 2-cyclopentyl-N-cyclopropyl-N-{[2-(4-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.529072
• LogD (pH = 7.4): 5.8274765
• Log P: 5.8330636
• 摩尔折射率: 149.3578 cm^3
• 极化性: 58.57841 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.36
• LOG S: -7.41
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7