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

• ChemBase编号: 406581
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H24N2O3/c1-14-5-2-3-7-16(14)9-8-15-6-4-10-22(13-15)20(25)17-12-21-19(24)11-18(17)23/h2-3,5,7,11-12,15H,4,6,8-10,13H2,1H3,(H2,21,23,24)
• InChIKey: IUIZFWDZYKAELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• IUPAC传统名: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridine-2,4-diol
• 别名: 5-({3-[2-(2-methylphenyl)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): 4.4423814
• LogD (pH = 7.4): 4.426222
• Log P: 4.4425945
• 摩尔折射率: 98.0 cm^3
• 极化性: 36.921696 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: 0.93
• LOG S: -2.48
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4