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

• ChemBase编号: 494342
• 分子式: C20H21F3N4O3
• 平均质量: 422.4009496
• 单一同位素质量: 422.15657521
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(OC(F)(F)F)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C20H21F3N4O3/c21-20(22,23)30-17-6-2-1-5-15(17)12-26-18(28)10-16-19(29)25-8-9-27(16)13-14-4-3-7-24-11-14/h1-7,11,16H,8-10,12-13H2,(H,25,29)(H,26,28)
• InChIKey: GPSZNABNCSPUGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.832295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3470376
• LogD (pH = 7.4): 1.9046724
• Log P: 1.9194324
• 摩尔折射率: 98.2094 cm^3
• 极化性: 38.805073 Å^3
• 极化表面积: 83.56 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: 2.35
• LOG S: -2.08
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7