1-{[2-(benzyloxy)phenyl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 425376
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: C1(c2ncc(cc2)C)(CCN(Cc2c(OCc3ccccc3)cccc2)CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C25H28N2O2/c1-20-11-12-24(26-17-20)25(28)13-15-27(16-14-25)18-22-9-5-6-10-23(22)29-19-21-7-3-2-4-8-21/h2-12,17,28H,13-16,18-19H2,1H3
• InChIKey: HVIJIWREMXFDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(benzyloxy)phenyl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{[2-(benzyloxy)phenyl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[2-(benzyloxy)benzyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7062589
• LogD (pH = 7.4): 3.4719214
• Log P: 4.129345
• 摩尔折射率: 116.4153 cm^3
• 极化性: 45.386456 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.39
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6