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

• ChemBase编号: 402696
• 分子式: C22H28F3N5O2
• 平均质量: 451.4852296
• 单一同位素质量: 451.21950982
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C(C)C)C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1nccn1C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N5O2/c1-15(2)30(14-19-26-7-9-28(19)3)20(31)12-18-21(32)27-8-10-29(18)13-16-5-4-6-17(11-16)22(23,24)25/h4-7,9,11,15,18H,8,10,12-14H2,1-3H3,(H,27,32)
• InChIKey: OZOBVEKEKPTGBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.73394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94519407
• LogD (pH = 7.4): 1.7370079
• Log P: 1.7592733
• 摩尔折射率: 114.5123 cm^3
• 极化性: 43.050556 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 2.57
• LOG S: -2.89
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6