3-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)pyridine

• ChemBase编号: 658569
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H17ClN4O/c19-14-6-7-17-21-15(12-22(17)11-14)18(24)23-9-2-1-5-16(23)13-4-3-8-20-10-13/h3-4,6-8,10-12,16H,1-2,5,9H2
• InChIKey: DJQJCDCMQWUOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)pyridine
• 别名: 6-chloro-2-[(2-pyridin-3-ylpiperidin-1-yl)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): 2.3915782
• LogD (pH = 7.4): 2.4633646
• Log P: 2.4643707
• 摩尔折射率: 93.5089 cm^3
• 极化性: 35.186424 Å^3
• 极化表面积: 50.5 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: 1.7
• LOG S: -1.84
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2