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

• ChemBase编号: 625813
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1CC(Cn2nnc(c2)C2CC2)CCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccc2)N1CCCC(C1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C20H24N6O/c1-14-19(26-10-3-2-6-18(26)21-14)20(27)24-9-4-5-15(11-24)12-25-13-17(22-23-25)16-7-8-16/h2-3,6,10,13,15-16H,4-5,7-9,11-12H2,1H3
• InChIKey: OQAKEENRYCGAMT-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-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidine
• 别名: 3-({3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-2-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): 1.312866
• LogD (pH = 7.4): 1.3781995
• Log P: 1.3791037
• 摩尔折射率: 114.7685 cm^3
• 极化性: 38.471485 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: 1.45
• LOG S: -3.1
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 6