3-ethyl-1-methyl-4-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}piperazin-2-one

• ChemBase编号: 328910
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)c2ccc(CSc3ncccc3)cc2)C(C(=O)N(CC1)C)CC
• Canonical SMILES: CCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)CSc1ccccn1
• InChI: InChI=1S/C20H23N3O2S/c1-3-17-20(25)22(2)12-13-23(17)19(24)16-9-7-15(8-10-16)14-26-18-6-4-5-11-21-18/h4-11,17H,3,12-14H2,1-2H3
• InChIKey: GPXIUHUSKUPEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-methyl-4-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}piperazin-2-one
• IUPAC传统名: 3-ethyl-1-methyl-4-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}piperazin-2-one
• 别名: 3-ethyl-1-methyl-4-{4-[(pyridin-2-ylthio)methyl]benzoyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.20787
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9318633
• LogD (pH = 7.4): 2.9350493
• Log P: 2.93509
• 摩尔折射率: 105.2562 cm^3
• 极化性: 40.124336 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.76
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5