3-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 350942
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(c(c3)C)OC)C)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C26H28N2O4/c1-16-12-19(13-17(2)25(16)32-4)23(29)18-8-7-11-28(14-18)26(31)21-15-27(3)22-10-6-5-9-20(22)24(21)30/h5-6,9-10,12-13,15,18H,7-8,11,14H2,1-4H3
• InChIKey: UHXXDMVMRRGUAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]-1-methylquinolin-4-one
• 别名: 3-{[3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinyl]carbonyl}-1-methyl-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 16.627235
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8659394
• LogD (pH = 7.4): 3.8659437
• Log P: 3.8659437
• 摩尔折射率: 125.534 cm^3
• 极化性: 46.975807 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -5.26
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 3