3-(pyridin-3-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 549972
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(nnc[nH]1)C1CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc[nH]1)CCc1cccnc1
• InChI: InChI=1S/C15H19N5O/c21-14(4-3-12-2-1-7-16-10-12)20-8-5-13(6-9-20)15-17-11-18-19-15/h1-2,7,10-11,13H,3-6,8-9H2,(H,17,18,19)
• InChIKey: HMSPARGHPHMEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-3-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(pyridin-3-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 3-{3-oxo-3-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propyl}pyridine

理论计算性质

JChem

• Acid pKa: 9.88985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3003694
• LogD (pH = 7.4): -0.21090816
• Log P: -0.20785491
• 摩尔折射率: 80.8332 cm^3
• 极化性: 30.179544 Å^3
• 极化表面积: 74.77 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: 0.0
• LOG S: -1.29
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4