1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 438768
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Clc1ccc2n(c1)c(c(n2)C)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H18ClN5O/c1-11-15(23-10-13(18)4-5-14(23)21-11)17(24)22-8-2-3-12(9-22)16-19-6-7-20-16/h4-7,10,12H,2-3,8-9H2,1H3,(H,19,20)
• InChIKey: AYBXJDAGDLKJRT-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.32532164
• LogD (pH = 7.4): 1.0995966
• Log P: 1.1431621
• 摩尔折射率: 93.1197 cm^3
• 极化性: 34.692844 Å^3
• 极化表面积: 66.29 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: 1.31
• LOG S: -2.83
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2