3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase编号: 767843
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CC(Cn2nnc(c2)C2CC2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)N1CCCC(C1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C20H24N6O/c1-14-4-2-8-24-12-18(21-19(14)24)20(27)25-9-3-5-15(10-25)11-26-13-17(22-23-26)16-6-7-16/h2,4,8,12-13,15-16H,3,5-7,9-11H2,1H3
• InChIKey: QQOFCGYGZUFAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC传统名: 3-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• 别名: 2-({3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-8-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): 2.218983
• LogD (pH = 7.4): 2.2269022
• Log P: 2.227004
• 摩尔折射率: 114.9687 cm^3
• 极化性: 38.47123 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.29
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 6