4-(2H-1,3-benzodioxol-4-ylmethyl)-6-methyl-1-[2-(methylsulfanyl)phenyl]piperazin-2-one

• ChemBase编号: 377256
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: N1(C(=O)CN(Cc2c3OCOc3ccc2)CC1C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1C(C)CN(CC1=O)Cc1cccc2c1OCO2
• InChI: InChI=1S/C20H22N2O3S/c1-14-10-21(11-15-6-5-8-17-20(15)25-13-24-17)12-19(23)22(14)16-7-3-4-9-18(16)26-2/h3-9,14H,10-13H2,1-2H3
• InChIKey: SDQMNKJXYUBZQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.487543
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9802094
• LogD (pH = 7.4): 3.1841624
• Log P: 3.1874945
• 摩尔折射率: 103.0541 cm^3
• 极化性: 40.312366 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -2.11
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3