2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(methylsulfanyl)ethyl]acetamide

• ChemBase编号: 775607
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1ccc(cc1)OCC
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)OCC
• InChI: InChI=1S/C18H27N3O3S/c1-3-24-15-6-4-14(5-7-15)13-21-10-8-20-18(23)16(21)12-17(22)19-9-11-25-2/h4-7,16H,3,8-13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: MHIYSXOBIPWZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(methylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(methylsulfanyl)ethyl]acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(methylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.965486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1879904
• LogD (pH = 7.4): 0.94597334
• Log P: 0.973026
• 摩尔折射率: 101.0211 cm^3
• 极化性: 39.382027 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -1.72
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6