ethyl 3-[(4-fluorophenyl)methyl]-1-(2-hydroxy-6-methylpyridine-3-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 603615
• 分子式: C22H25FN2O4
• 平均质量: 400.4433032
• 单一同位素质量: 400.17983551
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3ccc(F)cc3)CCC2)c(nc(cc1)C)O
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(nc1O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O4/c1-3-29-21(28)22(13-16-6-8-17(23)9-7-16)11-4-12-25(14-22)20(27)18-10-5-15(2)24-19(18)26/h5-10H,3-4,11-14H2,1-2H3,(H,24,26)
• InChIKey: WKVBDWOKICYYQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-(2-hydroxy-6-methylpyridine-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-(2-hydroxy-6-methylpyridine-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-[(2-hydroxy-6-methyl-3-pyridinyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.181568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.134515
• LogD (pH = 7.4): 4.133928
• Log P: 4.1346374
• 摩尔折射率: 106.8178 cm^3
• 极化性: 40.553444 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.57
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4