N-(1H-indol-4-ylmethyl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 383903
• 分子式: C23H23F3N4O2
• 平均质量: 444.4495296
• 单一同位素质量: 444.17731066
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c2c([nH]cc2)ccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C23H23F3N4O2/c24-23(25,26)18-6-2-1-4-16(18)14-30-11-10-28-22(32)20(30)12-21(31)29-13-15-5-3-7-19-17(15)8-9-27-19/h1-9,20,27H,10-14H2,(H,28,32)(H,29,31)
• InChIKey: VNPQMJXVQKZCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-(1H-indol-4-ylmethyl)-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.721172
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.352164
• LogD (pH = 7.4): 2.676387
• Log P: 2.6826038
• 摩尔折射率: 114.3562 cm^3
• 极化性: 44.028507 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 3.69
• LOG S: -2.53
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6