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

• ChemBase编号: 540105
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1cc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)12-23-9-5-6-15(13-23)11-21-19(24)17-10-16-7-3-4-8-18(16)22-20(17)25/h3-4,7-8,10,14-15H,5-6,9,11-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: BVEJWSSQOCEVOH-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-3-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}-2-oxo-1H-quinoline-3-carboxamide
• 别名: N-[(1-isobutylpiperidin-3-yl)methyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.774709
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0687711
• LogD (pH = 7.4): -0.035046287
• Log P: 2.3743856
• 摩尔折射率: 101.9869 cm^3
• 极化性: 38.41293 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• 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