8-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 314338
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c1(C(=O)C2CN(Cc3c4ncccc4ccc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C24H26N2O3/c1-28-20-10-11-21(22(14-20)29-2)24(27)19-9-5-13-26(16-19)15-18-7-3-6-17-8-4-12-25-23(17)18/h3-4,6-8,10-12,14,19H,5,9,13,15-16H2,1-2H3
• InChIKey: XYIRYCKJPBMOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}quinoline
• 别名: (2,4-dimethoxyphenyl)[1-(8-quinolinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.208582
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.063508
• LogD (pH = 7.4): 2.8373854
• Log P: 3.740212
• 摩尔折射率: 113.4934 cm^3
• 极化性: 45.339138 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: 4.27
• LOG S: -3.07
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4