4-(4-chlorophenyl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 567607
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(nnc[nH]1)C1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]cnn1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O/c18-15-6-4-13(5-7-15)2-1-3-16(23)22-10-8-14(9-11-22)17-19-12-20-21-17/h4-7,12,14H,1-3,8-11H2,(H,19,20,21)
• InChIKey: DJQWPXJJLAXQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
• 别名: 1-[4-(4-chlorophenyl)butanoyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 9.889371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0581958
• LogD (pH = 7.4): 2.0571654
• Log P: 2.058431
• 摩尔折射率: 92.3959 cm^3
• 极化性: 34.78667 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5