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

• ChemBase编号: 444813
• 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(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C19H21FN2O3/c20-15-7-5-13(6-8-15)3-4-14-2-1-9-22(12-14)19(25)16-11-21-18(24)10-17(16)23/h5-8,10-11,14H,1-4,9,12H2,(H2,21,23,24)
• InChIKey: BDNFDRPSVSBOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• IUPAC传统名: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• 别名: 5-({3-[2-(4-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: 34.855717 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