4-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 377630
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C21H24N2O3S/c1-15-4-3-5-18(12-15)23-13-16(2)22(14-20(23)25)21(26)17-6-8-19(9-7-17)27-11-10-24/h3-9,12,16,24H,10-11,13-14H2,1-2H3
• InChIKey: VNAVGQPJYGMQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-{4-[(2-hydroxyethyl)thio]benzoyl}-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.2535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4844906
• LogD (pH = 7.4): 2.4844906
• Log P: 2.4844906
• 摩尔折射率: 109.153 cm^3
• 极化性: 41.541195 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: 2.16
• LOG S: -3.85
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5