1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)piperidine

• ChemBase编号: 690079
• 分子式: C16H15F4N3O
• 平均质量: 341.3034128
• 单一同位素质量: 341.115125
• SMILES: c1(C(=O)N2CCC(C(F)(F)F)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C16H15F4N3O/c17-12-3-1-2-10(8-12)14-13(9-21-22-14)15(24)23-6-4-11(5-7-23)16(18,19)20/h1-3,8-9,11H,4-7H2,(H,21,22)
• InChIKey: SMFHBPASMKGTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)piperidine
• IUPAC传统名: 1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)piperidine
• 别名: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-4-(trifluoromethyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.55665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1658528
• LogD (pH = 7.4): 3.1655786
• Log P: 3.1658795
• 摩尔折射率: 81.1463 cm^3
• 极化性: 30.233822 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 1.8
• LOG S: -3.23
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3