5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol

• ChemBase编号: 508106
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H21FN2O3/c20-16-6-2-1-5-14(16)8-7-13-4-3-9-22(12-13)19(25)15-11-21-18(24)10-17(15)23/h1-2,5-6,10-11,13H,3-4,7-9,12H2,(H2,21,23,24)
• InChIKey: QVUVURNHIHKYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• IUPAC传统名: 5-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• 别名: 5-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2,4-pyridinediol

理论计算性质

JChem

• Acid pKa: 8.80544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.071662
• LogD (pH = 7.4): 4.0555024
• Log P: 4.071875
• 摩尔折射率: 93.1752 cm^3
• 极化性: 34.857418 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.15
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4