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

• ChemBase编号: 640009
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n12c(nnc1CCCC2)CNC(=O)C1CN(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H25N5O2/c1-2-15(22)20-8-5-6-12(11-20)16(23)17-10-14-19-18-13-7-3-4-9-21(13)14/h12H,2-11H2,1H3,(H,17,23)
• InChIKey: QKYXNDQMEIFGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propanoyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-propanoyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidine-3-carboxamide
• 别名: 1-propionyl-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: 13.3652115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5000013
• LogD (pH = 7.4): -0.49962372
• Log P: -0.49961847
• 摩尔折射率: 87.7773 cm^3
• 极化性: 32.893826 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: -0.47
• LOG S: -2.44
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4