5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]pyridine-2,4-diol

• ChemBase编号: 753061
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: C(=O)(c1c(cc(nc1)O)O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O5/c1-20(9-13-3-4-16-17(7-13)27-12-26-16)5-2-6-22(11-20)19(25)14-10-21-18(24)8-15(14)23/h3-4,7-8,10H,2,5-6,9,11-12H2,1H3,(H2,21,23,24)
• InChIKey: IIABYEKCOKLPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]pyridine-2,4-diol
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]pyridine-2,4-diol
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}pyridine-2,4-diol

理论计算性质

JChem

• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.805218
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4856253
• LogD (pH = 7.4): 3.4694579
• Log P: 3.4858387
• 摩尔折射率: 98.5228 cm^3
• 极化性: 37.741413 Å^3

Provided by Chembridge

• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -5.41