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

• ChemBase编号: 482827
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CC(Cn2nnc(c2)C2CC2)CCC1
• Canonical SMILES: O=C(c1cnc2n1cccc2)N1CCCC(C1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H22N6O/c26-19(17-10-20-18-5-1-2-9-25(17)18)23-8-3-4-14(11-23)12-24-13-16(21-22-24)15-6-7-15/h1-2,5,9-10,13-15H,3-4,6-8,11-12H2
• InChIKey: XYNFAIUJKIXURX-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-{imidazo[1,2-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-{imidazo[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)imidazo[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): 1.1659005
• LogD (pH = 7.4): 1.2465796
• Log P: 1.2477336
• 摩尔折射率: 110.177 cm^3
• 极化性: 36.70843 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: 1.18
• LOG S: -2.76
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5