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

• ChemBase编号: 499219
• 分子式: C22H28N2O4S
• 平均质量: 416.53372
• 单一同位素质量: 416.17697839
• SMILES: N1(C(=O)CN(Cc2c(cc(c(c2)OC)OC)OC)CC1C)c1c(SC)cccc1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CC(C)N(C(=O)C1)c1ccccc1SC)OC
• InChI: InChI=1S/C22H28N2O4S/c1-15-12-23(13-16-10-19(27-3)20(28-4)11-18(16)26-2)14-22(25)24(15)17-8-6-7-9-21(17)29-5/h6-11,15H,12-14H2,1-5H3
• InChIKey: VEQFXAZJNJZCGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.487543
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9528804
• LogD (pH = 7.4): 3.0892005
• Log P: 3.0912473
• 摩尔折射率: 116.6768 cm^3
• 极化性: 45.403873 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -2.47
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3