2-(4-methoxyphenyl)-N-{[1-(quinoline-6-carbonyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 348158
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H27N3O3/c1-31-22-9-6-18(7-10-22)14-24(29)27-16-19-4-3-13-28(17-19)25(30)21-8-11-23-20(15-21)5-2-12-26-23/h2,5-12,15,19H,3-4,13-14,16-17H2,1H3,(H,27,29)
• InChIKey: ZMQDRUAHENIIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-{[1-(quinoline-6-carbonyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-{[1-(quinoline-6-carbonyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(4-methoxyphenyl)-N-{[1-(6-quinolinylcarbonyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.446608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6244712
• LogD (pH = 7.4): 2.6375735
• Log P: 2.6377432
• 摩尔折射率: 119.581 cm^3
• 极化性: 47.102127 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.04
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5