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

• ChemBase编号: 531868
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C19H29N3O3S/c1-13-14(2)17(25-3)6-5-15(13)12-22-9-7-21-19(24)16(22)11-18(23)20-8-10-26-4/h5-6,16H,7-12H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: AJDYGEQIBRGTCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.110869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55773
• LogD (pH = 7.4): 1.5857173
• Log P: 1.6430608
• 摩尔折射率: 106.3549 cm^3
• 极化性: 41.069706 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: 2.77
• LOG S: -1.74
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6