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

• ChemBase编号: 369339
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(C(=O)C2CN(Cc3nc4c(c(NC(=O)C)ccc4)cc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C26H29N3O4/c1-17(30)27-23-7-4-8-24-21(23)11-9-19(28-24)16-29-13-5-6-18(15-29)26(31)22-12-10-20(32-2)14-25(22)33-3/h4,7-12,14,18H,5-6,13,15-16H2,1-3H3,(H,27,30)
• InChIKey: QVHOWIZCMVRSLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.531033
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5535302
• LogD (pH = 7.4): 2.9148946
• Log P: 3.0593941
• 摩尔折射率: 127.8342 cm^3
• 极化性: 50.19453 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: 3.91
• LOG S: -4.06
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5