N-[2-fluoro-6-(trifluoromethyl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 758117
• 分子式: C16H16F4N4O
• 平均质量: 356.3180528
• 单一同位素质量: 356.12602403
• SMILES: C(=O)(Nc1c(C(F)(F)F)cccc1F)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc[nH]n1)Nc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C16H16F4N4O/c17-12-5-1-4-11(16(18,19)20)14(12)22-15(25)24-8-2-3-10(9-24)13-6-7-21-23-13/h1,4-7,10H,2-3,8-9H2,(H,21,23)(H,22,25)
• InChIKey: ZBEYZJBMUSXDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-6-(trifluoromethyl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-fluoro-6-(trifluoromethyl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-[2-fluoro-6-(trifluoromethyl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 3.2063875
• LogD (pH = 7.4): 3.2063084
• Log P: 3.206477
• 摩尔折射率: 85.5023 cm^3
• 极化性: 30.34537 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.791432
• 质子受体: 2
• 质子供体: 2

Provided by Chembridge

• Log P: 2.56
• LOG S: -3.98
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2