N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 370537
• 分子式: C17H18F4N4O
• 平均质量: 370.3446328
• 单一同位素质量: 370.1416741
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(NC(=O)N2CCC(CC2)Cn2cccn2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F4N4O/c18-14-8-13(17(19,20)21)9-15(10-14)23-16(26)24-6-2-12(3-7-24)11-25-5-1-4-22-25/h1,4-5,8-10,12H,2-3,6-7,11H2,(H,23,26)
• InChIKey: MDETUTZJGJQQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(1H-pyrazol-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.676725
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0435212
• LogD (pH = 7.4): 3.0436525
• Log P: 3.0436566
• 摩尔折射率: 100.8236 cm^3
• 极化性: 32.07787 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4