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

• ChemBase编号: 537362
• 分子式: C22H25F3N4O2
• 平均质量: 434.4547096
• 单一同位素质量: 434.19296072
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1cnccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCCc1cccnc1
• InChI: InChI=1S/C22H25F3N4O2/c23-22(24,25)18-7-1-4-17(12-18)15-29-11-10-28-21(31)19(29)13-20(30)27-9-3-6-16-5-2-8-26-14-16/h1-2,4-5,7-8,12,14,19H,3,6,9-11,13,15H2,(H,27,30)(H,28,31)
• InChIKey: LRGKTHPEYJHBSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 2.76

JChem

• 摩尔折射率: 110.4688 cm^3
• 极化性: 41.696964 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.544983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7560256
• LogD (pH = 7.4): 2.0937839
• Log P: 2.0993993