1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 538777
• 分子式: C21H20ClN3O2S
• 平均质量: 413.9204
• 单一同位素质量: 413.09647558
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C21H20ClN3O2S/c1-28-18-7-3-2-6-16(18)20(26)14-5-4-10-24(11-14)21(27)17-13-25-12-15(22)8-9-19(25)23-17/h2-3,6-9,12-14H,4-5,10-11H2,1H3
• InChIKey: LSJSNONWYCDQSW-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-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.084856
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6546907
• LogD (pH = 7.4): 3.6588578
• Log P: 3.6589112
• 摩尔折射率: 114.0449 cm^3
• 极化性: 42.871593 Å^3
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.42
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3