2-oxo-4-(piperidin-4-yl)-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 792475
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(cc2c(c1)C(CC(=O)N2)C1CCNCC1)N1CCCC1)C(=O)N
• Canonical SMILES: O=C1CC(C2CCNCC2)c2c(N1)cc(c(c2)C(=O)N)N1CCCC1
• InChI: InChI=1S/C19H26N4O2/c20-19(25)15-9-14-13(12-3-5-21-6-4-12)10-18(24)22-16(14)11-17(15)23-7-1-2-8-23/h9,11-13,21H,1-8,10H2,(H2,20,25)(H,22,24)
• InChIKey: LBCHMGHZXXTCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-4-(piperidin-4-yl)-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: 2-oxo-4-(piperidin-4-yl)-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
• 别名: 2-oxo-4-piperidin-4-yl-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.230782
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4718812
• LogD (pH = 7.4): -2.0142934
• Log P: 0.75976306
• 摩尔折射率: 100.1623 cm^3
• 极化性: 36.93864 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.63
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3