4-(carbamoylmethyl)-N-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 481888
• 分子式: C14H15F5N4O2
• 平均质量: 366.286516
• 单一同位素质量: 366.11151684
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)N2CCN(CC(=O)N)CC2)cc1F)F
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N)Nc1cc(F)c(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C14H15F5N4O2/c15-9-5-8(6-10(16)12(9)14(17,18)19)21-13(25)23-3-1-22(2-4-23)7-11(20)24/h5-6H,1-4,7H2,(H2,20,24)(H,21,25)
• InChIKey: YAUXRAQYXGXTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(carbamoylmethyl)-N-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(carbamoylmethyl)-N-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• 别名: 4-(2-amino-2-oxoethyl)-N-[3,5-difluoro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.43692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7526224
• LogD (pH = 7.4): 1.001857
• Log P: 1.0061754
• 摩尔折射率: 79.7545 cm^3
• 极化性: 28.530304 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.32
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4