N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 422979
• 分子式: C22H22F3N3O4
• 平均质量: 449.4229896
• 单一同位素质量: 449.15624086
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(OCO2)cc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22F3N3O4/c23-22(24,25)16-3-1-2-15(8-16)12-28-7-6-26-21(30)17(28)10-20(29)27-11-14-4-5-18-19(9-14)32-13-31-18/h1-5,8-9,17H,6-7,10-13H2,(H,26,30)(H,27,29)
• InChIKey: AJRPKPXIDWZXCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.384599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9496872
• LogD (pH = 7.4): 2.2026346
• Log P: 2.2070754
• 摩尔折射率: 109.0366 cm^3
• 极化性: 41.47237 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -2.62
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6