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

• ChemBase编号: 520237
• 分子式: C16H22FN3O2S
• 平均质量: 339.4281832
• 单一同位素质量: 339.14167618
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1cc(F)ccc1
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C16H22FN3O2S/c1-23-8-6-18-15(21)10-14-16(22)19-5-7-20(14)11-12-3-2-4-13(17)9-12/h2-4,9,14H,5-8,10-11H2,1H3,(H,18,21)(H,19,22)
• InChIKey: OWOXMBHGPKSTPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.520034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4051071
• LogD (pH = 7.4): 0.90445906
• Log P: 0.9165912
• 摩尔折射率: 90.0257 cm^3
• 极化性: 34.7077 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: 2.1
• LOG S: -1.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6