2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(methylsulfanyl)ethyl]acetamide

• ChemBase编号: 781057
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C18H27N3O4S/c1-24-15-6-4-5-13(17(15)25-2)12-21-9-7-20-18(23)14(21)11-16(22)19-8-10-26-3/h4-6,14H,7-12H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: NSAHXFXGHQFNOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(methylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(methylsulfanyl)ethyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(methylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.952762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.044646908
• LogD (pH = 7.4): 0.44991377
• Log P: 0.4585468
• 摩尔折射率: 102.7357 cm^3
• 极化性: 40.07823 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -0.83
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6