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

• ChemBase编号: 522911
• 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)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O2/c24-19-9-5-16(6-10-19)3-4-17-2-1-13-27(15-17)23(29)22-14-21(25-26-22)18-7-11-20(28)12-8-18/h5-12,14,17,28H,1-4,13,15H2,(H,25,26)
• InChIKey: IJTDYWPEWHEMPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.135358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6057954
• LogD (pH = 7.4): 4.5980945
• Log P: 4.605916
• 摩尔折射率: 111.3668 cm^3
• 极化性: 42.853264 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: 2.99
• LOG S: -4.04
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5