N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(4,4,4-trifluorobutyl)piperidine-2-carboxamide

• ChemBase编号: 564140
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(CCCC(F)(F)F)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1CCCC(F)(F)F)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H27F3N4O/c1-15-14-16(2)28(26-15)18-9-7-17(8-10-18)25-20(29)19-6-3-4-12-27(19)13-5-11-21(22,23)24/h7-10,14,19H,3-6,11-13H2,1-2H3,(H,25,29)
• InChIKey: KHJLIHYNCHCDSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(4,4,4-trifluorobutyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.383291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4545813
• LogD (pH = 7.4): 3.9069438
• Log P: 4.0955877
• 摩尔折射率: 108.9971 cm^3
• 极化性: 40.49416 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.25
• LOG S: -6.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6