N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 779000
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)12-23-9-5-6-15(13-23)11-21-20(25)17-10-19(24)22-18-8-4-3-7-16(17)18/h3-4,7-8,10,14-15H,5-6,9,11-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: UJNBFZJPDIWMMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(1-isobutylpiperidin-3-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.32
• LOG S: -3.67
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 101.9118 cm^3
• 极化性: 38.40751 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.375605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1649283
• LogD (pH = 7.4): -0.13120784
• Log P: 2.2782297