8-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 676053
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: C(=O)(C1CN(Cc2c3ncccc3ccc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C24H26N2O3/c1-28-21-11-10-18(14-22(21)29-2)24(27)20-9-5-13-26(16-20)15-19-7-3-6-17-8-4-12-25-23(17)19/h3-4,6-8,10-12,14,20H,5,9,13,15-16H2,1-2H3
• InChIKey: KTVBVZBHMAXCQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline
• 别名: (3,4-dimethoxyphenyl)[1-(8-quinolinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.540405
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90977615
• LogD (pH = 7.4): 2.6696033
• Log P: 3.740212
• 摩尔折射率: 113.4934 cm^3
• 极化性: 45.3387 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 3.92
• LOG S: -3.13
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4