N-(2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide

• ChemBase编号: 630839
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: n1c2c(c(NC(=O)C)ccc2)ccc1CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C26H29N3O4/c1-17(30)27-22-7-4-8-23-21(22)11-10-20(28-23)16-29-13-5-6-19(15-29)26(31)18-9-12-24(32-2)25(14-18)33-3/h4,7-12,14,19H,5-6,13,15-16H2,1-3H3,(H,27,30)
• InChIKey: PVMAPOCKCHKYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• IUPAC传统名: N-(2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• 别名: N-(2-{[3-(3,4-dimethoxybenzoyl)-1-piperidinyl]methyl}-5-quinolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.531521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3783358
• LogD (pH = 7.4): 2.8552084
• Log P: 3.0593941
• 摩尔折射率: 127.8342 cm^3
• 极化性: 50.1941 Å^3
• 极化表面积: 80.76 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: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.11
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5