3-[2-(2,6-difluorophenyl)ethyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

• ChemBase编号: 655573
• 分子式: C23H23F2N3O
• 平均质量: 395.4450264
• 单一同位素质量: 395.18091881
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C23H23F2N3O/c24-20-4-1-5-21(25)19(20)11-6-16-3-2-14-28(15-16)23(29)18-9-7-17(8-10-18)22-12-13-26-27-22/h1,4-5,7-10,12-13,16H,2-3,6,11,14-15H2,(H,26,27)
• InChIKey: QPLHHSAZWBUELT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759279
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1320333
• LogD (pH = 7.4): 5.13218
• Log P: 5.132182
• 摩尔折射率: 109.7248 cm^3
• 极化性: 41.901737 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.45
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5