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

• ChemBase编号: 864555
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(C(=O)C2CN(Cc3nc4c(c(NC(=O)C)ccc4)cc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C27H31N3O3/c1-17-13-21(14-18(2)27(17)33-4)26(32)20-7-6-12-30(15-20)16-22-10-11-23-24(28-19(3)31)8-5-9-25(23)29-22/h5,8-11,13-14,20H,6-7,12,15-16H2,1-4H3,(H,28,31)
• InChIKey: IQOVIIFYZSRZAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5316725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.425484
• LogD (pH = 7.4): 3.9807441
• Log P: 4.243908
• 摩尔折射率: 131.4534 cm^3
• 极化性: 51.22108 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: 4.88
• LOG S: -5.25
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5