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

• ChemBase编号: 602803
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C18H20ClN5O/c1-13-20-6-8-22(13)9-14-3-2-7-23(10-14)18(25)16-12-24-11-15(19)4-5-17(24)21-16/h4-6,8,11-12,14H,2-3,7,9-10H2,1H3
• InChIKey: MXEBLRNUJZLAFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5709092
• LogD (pH = 7.4): 1.3435276
• Log P: 1.5877476
• 摩尔折射率: 97.7734 cm^3
• 极化性: 36.526886 Å^3
• 极化表面积: 55.43 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: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.66
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 3