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

• ChemBase编号: 493870
• 分子式: C16H20F3N3O3
• 平均质量: 359.3435096
• 单一同位素质量: 359.14567618
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCO)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O3/c17-16(18,19)12-3-1-2-11(8-12)10-22-6-4-21-15(25)13(22)9-14(24)20-5-7-23/h1-3,8,13,23H,4-7,9-10H2,(H,20,24)(H,21,25)
• InChIKey: RQZWNSVEGBSKNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.524834
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.08165095
• LogD (pH = 7.4): 0.16498
• Log P: 0.16926666
• 摩尔折射率: 84.9494 cm^3
• 极化性: 31.951323 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: -0.69
• LOG S: -2.54
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7