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

• ChemBase编号: 344849
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: C(=O)(c1c(cc(cc1)OC)C)C1CN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C26H29N3O3/c1-17-14-21(32-3)10-12-22(17)26(31)19-6-5-13-29(15-19)16-20-9-11-23-24(27-18(2)30)7-4-8-25(23)28-20/h4,7-12,14,19H,5-6,13,15-16H2,1-3H3,(H,27,30)
• InChIKey: DFZYRPKSKLZHHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.531702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.980181
• LogD (pH = 7.4): 3.4979823
• Log P: 3.7304869
• 摩尔折射率: 126.4122 cm^3
• 极化性: 49.453983 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.85
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5