1-(2,5-difluorobenzoyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 415782
• 分子式: C22H21F2N3O
• 平均质量: 381.4184464
• 单一同位素质量: 381.16526875
• SMILES: C(=O)(c1c(ccc(c1)F)F)N1CC(c2c(c3cc(ccc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C22H21F2N3O/c1-14-4-2-5-15(10-14)19-12-25-26-21(19)16-6-3-9-27(13-16)22(28)18-11-17(23)7-8-20(18)24/h2,4-5,7-8,10-12,16H,3,6,9,13H2,1H3,(H,25,26)
• InChIKey: LVBUWHOLIRFXAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-difluorobenzoyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(2,5-difluorobenzoyl)-3-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(2,5-difluorobenzoyl)-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.236822
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1762004
• LogD (pH = 7.4): 4.1762652
• Log P: 4.176266
• 摩尔折射率: 105.8687 cm^3
• 极化性: 40.059654 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: 3.7
• LOG S: -7.07
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3