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

• ChemBase编号: 336001
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C20H31N3O3S/c1-14-15(2)18(26-3)7-6-16(14)13-23-10-9-22-20(25)17(23)12-19(24)21-8-5-11-27-4/h6-7,17H,5,8-13H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: JIRWTCVJQQBLHB-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-[3-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(methylsulfanyl)propyl]acetamide
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-[3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.030601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77359694
• LogD (pH = 7.4): 1.8015827
• Log P: 1.8589281
• 摩尔折射率: 111.0663 cm^3
• 极化性: 42.90855 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: 3.09
• LOG S: -2.1
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7