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

• ChemBase编号: 751809
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n12c(nnc1CCCC2)CNC(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NCc1nnc2n1CCCC2)CCCN1CCCCC1
• InChI: InChI=1S/C16H27N5O/c22-16(8-6-11-20-9-3-1-4-10-20)17-13-15-19-18-14-7-2-5-12-21(14)15/h1-13H2,(H,17,22)
• InChIKey: JQMLZTDQHKEVAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.698868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.187995
• LogD (pH = 7.4): -1.9038378
• Log P: 0.1979566
• 摩尔折射率: 88.3323 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.93
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6