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

• ChemBase编号: 840937
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC(n2nnc(c2)C2CCCC2)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C21H26N6O/c1-15-6-7-20-22-19(13-26(20)12-15)21(28)25-10-8-17(9-11-25)27-14-18(23-24-27)16-4-2-3-5-16/h6-7,12-14,16-17H,2-5,8-11H2,1H3
• InChIKey: QHVXKYUBAHKXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC传统名: 4-(4-cyclopentyl-1,2,3-triazol-1-yl)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• 别名: 2-{[4-(4-cyclopentyl-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): 2.605069
• LogD (pH = 7.4): 2.6138706
• Log P: 2.6139839
• 摩尔折射率: 119.4515 cm^3
• 极化性: 40.307384 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: 1.69
• LOG S: -3.4
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3