1-(4-methoxyphenyl)-4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butane-1,4-dione

• ChemBase编号: 564245
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)CCC(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C20H26N4O3/c1-23-14-21-22-19(23)13-15-9-11-24(12-10-15)20(26)8-7-18(25)16-3-5-17(27-2)6-4-16/h3-6,14-15H,7-13H2,1-2H3
• InChIKey: WEUFHARGIHPHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butane-1,4-dione
• 别名: 1-(4-methoxyphenyl)-4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 15.146946
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.56367534
• LogD (pH = 7.4): 0.56460524
• Log P: 0.5646171
• 摩尔折射率: 104.3126 cm^3
• 极化性: 39.02626 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.45
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7