2-cyclopropyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-4-carboxamide

• ChemBase编号: 566755
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(C(=O)NC2CN(C3CCN(CC3)C)CCC2)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C24H32N4O/c1-27-13-10-19(11-14-27)28-12-4-5-18(16-28)25-24(29)21-15-23(17-8-9-17)26-22-7-3-2-6-20(21)22/h2-3,6-7,15,17-19H,4-5,8-14,16H2,1H3,(H,25,29)
• InChIKey: PRYHZMPRUSUPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-4-carboxamide
• 别名: 2-cyclopropyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.12706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1550071
• LogD (pH = 7.4): 0.51219094
• Log P: 2.6273985
• 摩尔折射率: 116.6265 cm^3
• 极化性: 46.383636 Å^3
• 极化表面积: 48.47 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: 3.38
• LOG S: -4.07
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4