N-(2-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase编号: 747792
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CC1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C21H26N4O2/c1-15(26)22-17-6-7-20-16(13-17)4-5-18(23-20)14-24-11-8-19(9-12-24)25-10-2-3-21(25)27/h4-7,13,19H,2-3,8-12,14H2,1H3,(H,22,26)
• InChIKey: QTJYJCGYQPVYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC传统名: N-(2-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide
• 别名: N-(2-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}quinolin-6-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.312737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0686307
• LogD (pH = 7.4): 0.54667264
• Log P: 0.8721829
• 摩尔折射率: 105.4804 cm^3
• 极化性: 41.514313 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.59
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4