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

• ChemBase编号: 648401
• 分子式: C17H21F3N4O3
• 平均质量: 386.3688496
• 单一同位素质量: 386.15657521
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)NC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CNC(=O)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O3/c1-21-15(26)9-23-14(25)8-13-16(27)22-5-6-24(13)10-11-3-2-4-12(7-11)17(18,19)20/h2-4,7,13H,5-6,8-10H2,1H3,(H,21,26)(H,22,27)(H,23,25)
• InChIKey: BJNORMZVFGJHPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]acetamide
• IUPAC传统名: N-methyl-2-[2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]acetamide
• 别名: N~1~-methyl-N~2~-({3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetyl)glycinamide

理论计算性质

JChem

• Acid pKa: 11.439573
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5087896
• LogD (pH = 7.4): -0.25050154
• Log P: -0.24591458
• 摩尔折射率: 91.4606 cm^3
• 极化性: 34.40033 Å^3
• 极化表面积: 90.54 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: 4
• 质子供体: 3
• Log P: -0.61
• LOG S: -2.81
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7