N-methyl-2-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 398120
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N(CC2(N3CCCCC3)CCCCC2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc(=O)[nH]c2c1cccc2)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C23H31N3O2/c1-25(17-23(12-6-2-7-13-23)26-14-8-3-9-15-26)22(28)19-16-21(27)24-20-11-5-4-10-18(19)20/h4-5,10-11,16H,2-3,6-9,12-15,17H2,1H3,(H,24,27)
• InChIKey: HYEIGCCLYONCSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-quinoline-4-carboxamide
• 别名: N-methyl-2-oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.377074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10898927
• LogD (pH = 7.4): 1.0011086
• Log P: 3.320689
• 摩尔折射率: 113.9589 cm^3
• 极化性: 43.205246 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.78
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4