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

• ChemBase编号: 563655
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: n1(cnnc1)C1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H21ClN4O/c18-15-6-4-14(5-7-15)2-1-3-17(23)21-10-8-16(9-11-21)22-12-19-20-13-22/h4-7,12-13,16H,1-3,8-11H2
• InChIKey: BKGCUTNTAJYKPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6989607
• LogD (pH = 7.4): 1.6992192
• Log P: 1.6992224
• 摩尔折射率: 92.5767 cm^3
• 极化性: 34.786694 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.36
• LOG S: -3.64
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5