4-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-methylquinoline

• ChemBase编号: 632549
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: c1(N2CCC(c3ncc[nH]3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1cc(N2CCC(CC2)c2ncc[nH]2)c2c(n1)cccc2
• InChI: InChI=1S/C18H20N4/c1-13-12-17(15-4-2-3-5-16(15)21-13)22-10-6-14(7-11-22)18-19-8-9-20-18/h2-5,8-9,12,14H,6-7,10-11H2,1H3,(H,19,20)
• InChIKey: AMOUTWQRSOKAHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-methylquinoline
• IUPAC传统名: 4-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-methylquinoline
• 别名: 4-[4-(1H-imidazol-2-yl)-1-piperidinyl]-2-methylquinoline

理论计算性质

JChem

• Acid pKa: 13.58959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13427942
• LogD (pH = 7.4): 1.2634089
• Log P: 2.6446114
• 摩尔折射率: 88.1911 cm^3
• 极化性: 34.68855 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.46
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2