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

• ChemBase编号: 558249
• 分子式: C19H26F3N3O3
• 平均质量: 401.4232496
• 单一同位素质量: 401.19262637
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CO)(C)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: OCC(CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)(C)C
• InChI: InChI=1S/C19H26F3N3O3/c1-18(2,12-26)11-24-16(27)9-15-17(28)23-7-8-25(15)10-13-5-3-4-6-14(13)19(20,21)22/h3-6,15,26H,7-12H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: SXNTZDNQRQSGMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.727967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8692707
• LogD (pH = 7.4): 1.1946523
• Log P: 1.2009015
• 摩尔折射率: 98.5741 cm^3
• 极化性: 37.393333 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.52
• LOG S: -1.2
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7