1-cyclopropanecarbonyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-4-carboxamide

• ChemBase编号: 313660
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C17H25N5O2/c23-16(12-6-9-21(10-7-12)17(24)13-4-5-13)18-11-15-20-19-14-3-1-2-8-22(14)15/h12-13H,1-11H2,(H,18,23)
• InChIKey: AIOPGDVEHCRKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.356813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57664853
• LogD (pH = 7.4): -0.5762708
• Log P: -0.5762656
• 摩尔折射率: 90.7036 cm^3
• 极化性: 34.009907 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -0.68
• LOG S: -2.35
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4