1-methyl-4-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 759023
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-27-18-22(24(29)21-13-5-6-14-23(21)27)25(30)26-20-12-8-16-28(17-20)15-7-11-19-9-3-2-4-10-19/h2-6,9-10,13-14,18,20H,7-8,11-12,15-17H2,1H3,(H,26,30)
• InChIKey: JJFOAINPUFYSCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-4-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]quinoline-3-carboxamide
• 别名: 1-methyl-4-oxo-N-[1-(3-phenylpropyl)-3-piperidinyl]-1,4-dihydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.256615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2865965
• LogD (pH = 7.4): 3.0480692
• Log P: 3.731751
• 摩尔折射率: 121.2456 cm^3
• 极化性: 46.01883 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.22
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6