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

• ChemBase编号: 659345
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(Cn2nnc(c2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCCN(C1)C(=O)c1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C21H28N6O/c1-15(2)9-18-13-27(24-23-18)12-17-5-4-8-25(11-17)21(28)19-14-26-10-16(3)6-7-20(26)22-19/h6-7,10,13-15,17H,4-5,8-9,11-12H2,1-3H3
• InChIKey: RTYZRXDXIPPFEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 121.346 cm^3
• 极化性: 41.031723 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8704162
• LogD (pH = 7.4): 2.879218
• Log P: 2.8793316

Provided by Chembridge

• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.85