2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 707681
• 分子式: C15H16F5N3O2
• 平均质量: 365.298456
• 单一同位素质量: 365.11626787
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(F)(F)F)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCC(F)(F)F
• InChI: InChI=1S/C15H16F5N3O2/c16-10-2-1-9(5-11(10)17)7-23-4-3-21-14(25)12(23)6-13(24)22-8-15(18,19)20/h1-2,5,12H,3-4,6-8H2,(H,21,25)(H,22,24)
• InChIKey: ZXDLUPDRWQZCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.740421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0462666
• LogD (pH = 7.4): 1.2018003
• Log P: 1.2220203
• 摩尔折射率: 78.5663 cm^3
• 极化性: 29.160107 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -2.26
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5