5-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}pyridin-2-ol

• ChemBase编号: 320319
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1(C(=O)c2cnc(cc2)O)CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(nc1)O)Cc1ccccc1F
• InChI: InChI=1S/C19H21FN2O3/c20-16-5-2-1-4-14(16)10-19(13-23)8-3-9-22(12-19)18(25)15-6-7-17(24)21-11-15/h1-2,4-7,11,23H,3,8-10,12-13H2,(H,21,24)
• InChIKey: SMOOBFHOACXDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}pyridin-2-ol
• IUPAC传统名: 5-{3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}pyridin-2-ol
• 别名: 5-{[3-(2-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.275988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.378085
• LogD (pH = 7.4): 2.3775308
• Log P: 2.3781013
• 摩尔折射率: 92.7661 cm^3
• 极化性: 34.94295 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: 1.68
• LOG S: -3.67
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4