N-[2-(methylsulfanyl)ethyl]-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase编号: 825230
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CSCCNC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2S/c1-28-14-12-23-21(26)15-20-22(27)24-11-13-25(20)16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: KXLDGFJQIOHRJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.296351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2050054
• LogD (pH = 7.4): 2.3435867
• Log P: 2.4211147
• 摩尔折射率: 114.9455 cm^3
• 极化性: 45.98199 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.84
• LOG S: -3.0
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7