1-(3-chlorophenyl)-4-[3-(thiophen-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 834667
• 分子式: C17H17ClN2O2S
• 平均质量: 348.84708
• 单一同位素质量: 348.06992647
• SMILES: N1(C(=O)CN(C(=O)CCc2cscc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)CCc1cscc1
• InChI: InChI=1S/C17H17ClN2O2S/c18-14-2-1-3-15(10-14)20-8-7-19(11-17(20)22)16(21)5-4-13-6-9-23-12-13/h1-3,6,9-10,12H,4-5,7-8,11H2
• InChIKey: UHDDLXMLUMZYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[3-(thiophen-3-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[3-(thiophen-3-yl)propanoyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[3-(3-thienyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.29968
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6852853
• LogD (pH = 7.4): 2.6852853
• Log P: 2.6852853
• 摩尔折射率: 91.0016 cm^3
• 极化性: 35.043896 Å^3
• 极化表面积: 40.62 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: 3.08
• LOG S: -4.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4