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

• ChemBase编号: 536027
• 分子式: C14H16F5N3O
• 平均质量: 337.288356
• 单一同位素质量: 337.12135325
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)N2CC(NCC2)CC)cc1F)F
• Canonical SMILES: CCC1NCCN(C1)C(=O)Nc1cc(F)c(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C14H16F5N3O/c1-2-8-7-22(4-3-20-8)13(23)21-9-5-10(15)12(11(16)6-9)14(17,18)19/h5-6,8,20H,2-4,7H2,1H3,(H,21,23)
• InChIKey: WLFBXEQPMGBOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-1-carboxamide
• IUPAC传统名: N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-1-carboxamide
• 别名: N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.435931
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.43384328
• LogD (pH = 7.4): 2.167777
• Log P: 2.891184
• 摩尔折射率: 75.4958 cm^3
• 极化性: 27.14461 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.49
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3