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

• ChemBase编号: 696284
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1c(OC)cccc1
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C17H25N3O3S/c1-23-15-6-4-3-5-13(15)12-20-9-7-19-17(22)14(20)11-16(21)18-8-10-24-2/h3-6,14H,7-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: ASXQQCJGLANVCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.109282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0359386
• LogD (pH = 7.4): 0.5975255
• Log P: 0.61621803
• 摩尔折射率: 96.2725 cm^3
• 极化性: 37.544056 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -1.03
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6