1-(4-methoxyphenyl)-4-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 859526
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(cnnc1)C1CCN(C(=O)CCC(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C18H22N4O3/c1-25-16-4-2-14(3-5-16)17(23)6-7-18(24)21-10-8-15(9-11-21)22-12-19-20-13-22/h2-5,12-13,15H,6-11H2,1H3
• InChIKey: ISJJNVNVCKGJRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]butane-1,4-dione
• 别名: 1-(4-methoxyphenyl)-4-oxo-4-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]butan-1-one

理论计算性质

JChem

• Acid pKa: 15.146564
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2071306
• LogD (pH = 7.4): -0.2068721
• Log P: -0.20686881
• 摩尔折射率: 95.0216 cm^3
• 极化性: 35.50865 Å^3
• 极化表面积: 77.32 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.46
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 6