N-[(1-hydroxycyclohexyl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 388992
• 分子式: C21H28F3N3O3
• 平均质量: 427.4605296
• 单一同位素质量: 427.20827643
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(O)CCCCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H28F3N3O3/c22-21(23,24)16-7-3-2-6-15(16)13-27-11-10-25-19(29)17(27)12-18(28)26-14-20(30)8-4-1-5-9-20/h2-3,6-7,17,30H,1,4-5,8-14H2,(H,25,29)(H,26,28)
• InChIKey: YESJPKNAGUEMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.687703
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5606748
• LogD (pH = 7.4): 1.8860554
• Log P: 1.8923059
• 摩尔折射率: 105.8532 cm^3
• 极化性: 40.32794 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 3.48
• LOG S: -2.17
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6