2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 665428
• 分子式: C16H22F3N3O2
• 平均质量: 345.3599896
• 单一同位素质量: 345.16641162
• SMILES: C(c1ccc(C(C(=O)NCCN2CCN(CC2)C)O)cc1)(F)(F)F
• Canonical SMILES: OC(c1ccc(cc1)C(F)(F)F)C(=O)NCCN1CCN(CC1)C
• InChI: InChI=1S/C16H22F3N3O2/c1-21-8-10-22(11-9-21)7-6-20-15(24)14(23)12-2-4-13(5-3-12)16(17,18)19/h2-5,14,23H,6-11H2,1H3,(H,20,24)
• InChIKey: IUONGXTWZLCXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
• 别名: 2-hydroxy-N-[2-(4-methyl-1-piperazinyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.397531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5920687
• LogD (pH = 7.4): 0.18217526
• Log P: 1.0561817
• 摩尔折射率: 85.4656 cm^3
• 极化性: 32.14347 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.12
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5