N-[3-(4-fluorophenyl)phenyl]-1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 467453
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: C(=O)(C1CN(CCc2c[nH]nc2)CCC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)CCc1c[nH]nc1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O/c24-21-8-6-18(7-9-21)19-3-1-5-22(13-19)27-23(29)20-4-2-11-28(16-20)12-10-17-14-25-26-15-17/h1,3,5-9,13-15,20H,2,4,10-12,16H2,(H,25,26)(H,27,29)
• InChIKey: WCDXRBAFTYYVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: N-(4'-fluorobiphenyl-3-yl)-1-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.82683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.78798294
• LogD (pH = 7.4): 2.40597
• Log P: 3.960735
• 摩尔折射率: 114.9009 cm^3
• 极化性: 43.9741 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.5
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6