N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-propoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 643703
• 分子式: C17H23F4N3O2
• 平均质量: 377.3770328
• 单一同位素质量: 377.17263987
• SMILES: C(=O)(N1CCN(CC1)CCOCCC)Nc1cc(c(C(F)(F)F)cc1)F
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)Nc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C17H23F4N3O2/c1-2-10-26-11-9-23-5-7-24(8-6-23)16(25)22-13-3-4-14(15(18)12-13)17(19,20)21/h3-4,12H,2,5-11H2,1H3,(H,22,25)
• InChIKey: LJNDLYICZQPFQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-propoxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-propoxyethyl)piperazine-1-carboxamide
• 别名: N-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(2-propoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.823882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7066325
• LogD (pH = 7.4): 2.9275742
• Log P: 3.0247877
• 摩尔折射率: 91.9474 cm^3
• 极化性: 33.468933 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.03
• LOG S: -4.54
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7