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

• ChemBase编号: 786039
• 分子式: C17H17ClFN5O
• 平均质量: 361.8011832
• 单一同位素质量: 361.11056609
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C17H17ClFN5O/c1-22-8-6-20-16(22)11-3-2-7-23(9-11)17(25)14-15(19)24-10-12(18)4-5-13(24)21-14/h4-6,8,10-11H,2-3,7,9H2,1H3
• InChIKey: VAISHHZTOXKCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3-(1-methylimidazol-2-yl)piperidine
• 别名: 6-chloro-3-fluoro-2-{[3-(1-methyl-1H-imidazol-2-yl)-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): 1.0503334
• LogD (pH = 7.4): 1.701998
• Log P: 1.7327833
• 摩尔折射率: 93.3463 cm^3
• 极化性: 34.430386 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 0.69
• LOG S: -2.43
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2