4-[4-(4-chlorophenyl)butanoyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 666239
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: C(=O)(N1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCN(CC1)C(=O)CCCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H24ClN3O2/c1-19(2)17(23)21-12-10-20(11-13-21)16(22)5-3-4-14-6-8-15(18)9-7-14/h6-9H,3-5,10-13H2,1-2H3
• InChIKey: JAFUFUZLKPLWGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-chlorophenyl)butanoyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[4-(4-chlorophenyl)butanoyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[4-(4-chlorophenyl)butanoyl]-N,N-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.932406
• LogD (pH = 7.4): 1.9324062
• Log P: 1.9324062
• 摩尔折射率: 91.7794 cm^3
• 极化性: 35.29295 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4