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

• ChemBase编号: 840718
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1CN(C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H27N5O/c1-12(2)20-8-5-6-13(11-20)16(22)17-10-15-19-18-14-7-3-4-9-21(14)15/h12-13H,3-11H2,1-2H3,(H,17,22)
• InChIKey: VUNOSEIIWKUFOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0766394
• LogD (pH = 7.4): -1.9320732
• Log P: 0.3463343
• 摩尔折射率: 88.0466 cm^3
• 极化性: 33.170025 Å^3
• 极化表面积: 63.05 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: 0.48
• LOG S: -1.84
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4