6-chloro-4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 398077
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)Cl)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H19ClN4O/c1-12-9-16(15-10-14(20)4-5-17(15)23-12)19(25)24-8-2-3-13(11-24)18-21-6-7-22-18/h4-7,9-10,13H,2-3,8,11H2,1H3,(H,21,22)
• InChIKey: FZPCITVRULCZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 6-chloro-4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylquinoline
• 别名: 6-chloro-4-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methylquinoline

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8380114
• LogD (pH = 7.4): 2.5517797
• Log P: 2.594512
• 摩尔折射率: 97.2851 cm^3
• 极化性: 38.288643 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2