2-hydroxy-1-[4-(3-methoxybenzoyl)piperazin-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 765633
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: C(=O)(N1CCN(C(=O)C(CCSC)O)CC1)c1cc(OC)ccc1
• Canonical SMILES: CSCCC(C(=O)N1CCN(CC1)C(=O)c1cccc(c1)OC)O
• InChI: InChI=1S/C17H24N2O4S/c1-23-14-5-3-4-13(12-14)16(21)18-7-9-19(10-8-18)17(22)15(20)6-11-24-2/h3-5,12,15,20H,6-11H2,1-2H3
• InChIKey: VEUOXANUBYPAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[4-(3-methoxybenzoyl)piperazin-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(3-methoxybenzoyl)piperazin-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(3-methoxybenzoyl)-1-piperazinyl]-4-(methylthio)-1-oxo-2-butanol

理论计算性质

JChem

• Acid pKa: 13.144037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5905254
• LogD (pH = 7.4): 0.5905247
• Log P: 0.59052545
• 摩尔折射率: 94.9991 cm^3
• 极化性: 36.447865 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.54
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6