2-(5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 676733
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C23H24FN3O2/c24-18-11-9-16(10-12-18)7-8-17-4-3-13-27(15-17)23(29)21-14-20(25-26-21)19-5-1-2-6-22(19)28/h1-2,5-6,9-12,14,17,28H,3-4,7-8,13,15H2,(H,25,26)
• InChIKey: WDAMRKZWEPOQKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 2-(5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 2-[5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 8.803807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.605694
• LogD (pH = 7.4): 4.589273
• Log P: 4.605916
• 摩尔折射率: 111.3668 cm^3
• 极化性: 42.860664 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.82
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5