2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(methylsulfanyl)ethyl]acetamide

• ChemBase编号: 481918
• 分子式: C16H21ClFN3O2S
• 平均质量: 373.8732432
• 单一同位素质量: 373.10270383
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H21ClFN3O2S/c1-24-7-5-19-15(22)9-14-16(23)20-4-6-21(14)10-11-2-3-12(17)13(18)8-11/h2-3,8,14H,4-7,9-10H2,1H3,(H,19,22)(H,20,23)
• InChIKey: WSXBUPDKHDYWOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.80797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3979183
• LogD (pH = 7.4): 1.5188465
• Log P: 1.520636
• 摩尔折射率: 94.8305 cm^3
• 极化性: 36.650486 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -2.27
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6