3-{2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 794130
• 分子式: C16H17ClN2O4S
• 平均质量: 368.83518
• 单一同位素质量: 368.05975571
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H17ClN2O4S/c17-13-2-1-3-14(9-13)19-6-5-18(10-16(19)21)15(20)8-12-4-7-24(22,23)11-12/h1-4,7,9,12H,5-6,8,10-11H2
• InChIKey: HMSKYBBVFFUCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-(3-chlorophenyl)-4-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.655067
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1647524
• LogD (pH = 7.4): -0.16475232
• Log P: -0.16475229
• 摩尔折射率: 90.5957 cm^3
• 极化性: 35.595356 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.38
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3