1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 601247
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C17H19ClN6O/c1-22-11-19-21-16(22)8-12-4-6-23(7-5-12)17(25)14-10-24-9-13(18)2-3-15(24)20-14/h2-3,9-12H,4-8H2,1H3
• InChIKey: GCHANVKEJCMCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 6-chloro-2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7683967
• LogD (pH = 7.4): 0.77349436
• Log P: 0.77355963
• 摩尔折射率: 98.1207 cm^3
• 极化性: 35.60221 Å^3
• 极化表面积: 68.32 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: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.35
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3