1-[(2,3-dimethoxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 520820
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(c(OC)ccc1)OC)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COc1cccc(c1OC)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H26N2O3/c1-15-7-8-18(21-13-15)20(23)9-11-22(12-10-20)14-16-5-4-6-17(24-2)19(16)25-3/h4-8,13,23H,9-12,14H2,1-3H3
• InChIKey: HXFPGEQNRMKSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(2,3-dimethoxybenzyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.055307426
• LogD (pH = 7.4): 1.7699503
• Log P: 2.2472007
• 摩尔折射率: 98.2659 cm^3
• 极化性: 38.282997 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.49
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5