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

• ChemBase编号: 398545
• 分子式: C22H25F3N4O3
• 平均质量: 450.4541096
• 单一同位素质量: 450.18787534
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCCOc1cccnc1
• InChI: InChI=1S/C22H25F3N4O3/c23-22(24,25)17-5-1-4-16(12-17)15-29-10-9-28-21(31)19(29)13-20(30)27-8-3-11-32-18-6-2-7-26-14-18/h1-2,4-7,12,14,19H,3,8-11,13,15H2,(H,27,30)(H,28,31)
• InChIKey: OXWORZRPCFPOQF-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-yloxy)propyl]acetamide
• IUPAC传统名: 2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.493956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.024929
• LogD (pH = 7.4): 1.3404453
• Log P: 1.3457056
• 摩尔折射率: 111.9178 cm^3
• 极化性: 42.43172 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -2.93
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9