2-(1-propylpiperidin-4-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 600916
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)CC2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C21H31N5O/c1-2-10-24-12-6-17(7-13-24)16-20(27)25-14-8-18(9-15-25)21-23-22-19-5-3-4-11-26(19)21/h3-5,11,17-18H,2,6-10,12-16H2,1H3
• InChIKey: MXWDBCSCPBGNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propylpiperidin-4-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(1-propylpiperidin-4-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-{1-[(1-propylpiperidin-4-yl)acetyl]piperidin-4-yl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 极化性: 41.305218 Å^3
• 极化表面积: 53.74 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): -2.1504803
• LogD (pH = 7.4): -0.7521978
• Log P: 1.1902403
• 摩尔折射率: 110.1648 cm^3

Provided by Chembridge

• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.5