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

• ChemBase编号: 747402
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC(n2nnc(c2)C(C)(C)C)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C20H26N6O/c1-14-5-6-18-21-16(12-25(18)11-14)19(27)24-9-7-15(8-10-24)26-13-17(22-23-26)20(2,3)4/h5-6,11-13,15H,7-10H2,1-4H3
• InChIKey: QTQONDAMRMEXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• 别名: 2-{[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-6-methylimidazo[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): 2.7356722
• LogD (pH = 7.4): 2.7444735
• Log P: 2.744587
• 摩尔折射率: 116.5527 cm^3
• 极化性: 39.192284 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: 1.45
• LOG S: -3.11
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3