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

• ChemBase编号: 690326
• 分子式: C16H19F3N4O3
• 平均质量: 372.3422696
• 单一同位素质量: 372.14092515
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCC(=O)N
• InChI: InChI=1S/C16H19F3N4O3/c17-16(18,19)11-3-1-2-10(6-11)9-23-5-4-21-15(26)12(23)7-14(25)22-8-13(20)24/h1-3,6,12H,4-5,7-9H2,(H2,20,24)(H,21,26)(H,22,25)
• InChIKey: HMFLSBDLQJUAFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.374111
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.73246855
• LogD (pH = 7.4): -0.4741886
• Log P: -0.46959063
• 摩尔折射率: 86.5639 cm^3
• 极化性: 32.59161 Å^3
• 极化表面积: 104.53 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: -0.93
• LOG S: -2.43
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7