4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)quinoline

• ChemBase编号: 538196
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)cc(nc2c1cccc2)c1cnccc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cccnc1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C23H21N5O/c29-23(28-12-7-16(8-13-28)22-25-10-11-26-22)19-14-21(17-4-3-9-24-15-17)27-20-6-2-1-5-18(19)20/h1-6,9-11,14-16H,7-8,12-13H2,(H,25,26)
• InChIKey: YJJSQQUCKMNKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)quinoline
• IUPAC传统名: 4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-3-yl)quinoline
• 别名: 4-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-pyridin-3-ylquinoline

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7270209
• LogD (pH = 7.4): 2.473043
• Log P: 2.518593
• 摩尔折射率: 110.6501 cm^3
• 极化性: 44.76979 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.81
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3