2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 345510
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H26N2O3/c1-16-13-20(14-17(2)24(16)30-3)23(28)19-8-6-12-27(15-19)25(29)22-11-10-18-7-4-5-9-21(18)26-22/h4-5,7,9-11,13-14,19H,6,8,12,15H2,1-3H3
• InChIKey: AASDWURXQVXWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]quinoline
• 别名: (4-methoxy-3,5-dimethylphenyl)[1-(2-quinolinylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.626558
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6671677
• LogD (pH = 7.4): 4.667172
• Log P: 4.667172
• 摩尔折射率: 117.0697 cm^3
• 极化性: 45.807796 Å^3
• 极化表面积: 59.5 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: 4.46
• LOG S: -5.29
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3