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

• ChemBase编号: 680249
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H24FN3O2/c24-19-9-3-1-7-17(19)12-11-16-6-5-13-27(15-16)23(29)21-14-20(25-26-21)18-8-2-4-10-22(18)28/h1-4,7-10,14,16,28H,5-6,11-13,15H2,(H,25,26)
• InChIKey: SMHGQXLGMKWWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 2-(5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 2-[5-({3-[2-(2-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: 42.862427 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