4-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 842561
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H22N2O3S/c1-15-2-6-17(7-3-15)22-11-10-21(14-19(22)24)20(25)16-4-8-18(9-5-16)26-13-12-23/h2-9,23H,10-14H2,1H3
• InChIKey: QBHIEQIVVGSLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-{4-[(2-hydroxyethyl)thio]benzoyl}-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.267651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0679157
• LogD (pH = 7.4): 2.0679157
• Log P: 2.0679157
• 摩尔折射率: 104.7342 cm^3
• 极化性: 39.700882 Å^3
• 极化表面积: 60.85 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: 1.67
• LOG S: -3.33
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5