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

• ChemBase编号: 433656
• 分子式: C21H26F3N5O2
• 平均质量: 437.4586496
• 单一同位素质量: 437.20385976
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1c(ncc1)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCCn1ccnc1C
• InChI: InChI=1S/C21H26F3N5O2/c1-15-25-8-11-28(15)10-4-7-26-19(30)13-18-20(31)27-9-12-29(18)14-16-5-2-3-6-17(16)21(22,23)24/h2-3,5-6,8,11,18H,4,7,9-10,12-14H2,1H3,(H,26,30)(H,27,31)
• InChIKey: JOZFRLZUNYNYED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5999565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39520082
• LogD (pH = 7.4): 0.69807976
• Log P: 0.9493201
• 摩尔折射率: 109.9037 cm^3
• 极化性: 41.233215 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.59
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8