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

• ChemBase编号: 716886
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1Cc2c(C1)cccc2)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H24F3N3O2/c24-23(25,26)19-8-4-3-7-17(19)14-29-10-9-27-22(31)20(29)13-21(30)28-18-11-15-5-1-2-6-16(15)12-18/h1-8,18,20H,9-14H2,(H,27,31)(H,28,30)
• InChIKey: CZEMFYGASQRCAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.675949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6593585
• LogD (pH = 7.4): 2.9664006
• Log P: 2.9721587
• 摩尔折射率: 111.0045 cm^3
• 极化性: 41.83328 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.76
• LOG S: -3.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5