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

• ChemBase编号: 599448
• 分子式: C22H25F3N4O2
• 平均质量: 434.4547096
• 单一同位素质量: 434.19296072
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C22H25F3N4O2/c1-2-28(14-16-6-8-26-9-7-16)20(30)13-19-21(31)27-10-11-29(19)15-17-4-3-5-18(12-17)22(23,24)25/h3-9,12,19H,2,10-11,13-15H2,1H3,(H,27,31)
• InChIKey: KAQQRBUTKTYQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-ethyl-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.60799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.562749
• LogD (pH = 7.4): 1.9402175
• Log P: 1.9466534
• 摩尔折射率: 110.7581 cm^3
• 极化性: 41.694756 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.92
• LOG S: -2.42
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6