3-[2-(2,6-difluorophenyl)ethyl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 485270
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H25F2N3O/c1-2-5-19-16(12-23-24-19)20(26)25-11-4-6-14(13-25)9-10-15-17(21)7-3-8-18(15)22/h3,7-8,12,14H,2,4-6,9-11,13H2,1H3,(H,23,24)
• InChIKey: JNBHFHCIWSHXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.471756
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.375431
• LogD (pH = 7.4): 4.3755426
• Log P: 4.3755813
• 摩尔折射率: 98.78 cm^3
• 极化性: 36.467068 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.33
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6