N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 406830
• 分子式: C22H26F3N5O2
• 平均质量: 449.4693496
• 单一同位素质量: 449.20385976
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)C)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H26F3N5O2/c1-14-10-15(2)29-19(28-14)6-7-26-20(31)12-18-21(32)27-8-9-30(18)13-16-4-3-5-17(11-16)22(23,24)25/h3-5,10-11,18H,6-9,12-13H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: QIFPFXGSEAJXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.308582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5174417
• LogD (pH = 7.4): 1.764846
• Log P: 1.7691606
• 摩尔折射率: 113.3271 cm^3
• 极化性: 42.540073 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.89
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7