4-(3,5-dimethoxybenzoyl)-6-methyl-1-[2-(methylsulfanyl)phenyl]piperazin-2-one

• ChemBase编号: 316789
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: N1(C(=O)CN(C(=O)c2cc(cc(c2)OC)OC)CC1C)c1c(SC)cccc1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CC(C)N(C(=O)C1)c1ccccc1SC
• InChI: InChI=1S/C21H24N2O4S/c1-14-12-22(21(25)15-9-16(26-2)11-17(10-15)27-3)13-20(24)23(14)18-7-5-6-8-19(18)28-4/h5-11,14H,12-13H2,1-4H3
• InChIKey: VEKBRLKAALBBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethoxybenzoyl)-6-methyl-1-[2-(methylsulfanyl)phenyl]piperazin-2-one
• IUPAC传统名: 4-(3,5-dimethoxybenzoyl)-6-methyl-1-[2-(methylsulfanyl)phenyl]piperazin-2-one
• 别名: 4-(3,5-dimethoxybenzoyl)-6-methyl-1-[2-(methylthio)phenyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.247018
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.605514
• LogD (pH = 7.4): 2.605514
• Log P: 2.6055143
• 摩尔折射率: 110.5427 cm^3
• 极化性: 42.36304 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.13
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2