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

• ChemBase编号: 847283
• 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(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C23H23F2N3O/c24-20-10-9-17(21(25)14-20)4-3-16-2-1-13-28(15-16)23(29)19-7-5-18(6-8-19)22-11-12-26-27-22/h5-12,14,16H,1-4,13,15H2,(H,26,27)
• InChIKey: HDAHNLBDNLKTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• 别名: 3-[2-(2,4-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: 41.89995 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