4-(5-methylpyridin-2-yl)-1-(4-phenoxybutyl)piperidin-4-ol

• ChemBase编号: 487137
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C1(c2ncc(cc2)C)(CCN(CC1)CCCCOc1ccccc1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)CCCCOc1ccccc1
• InChI: InChI=1S/C21H28N2O2/c1-18-9-10-20(22-17-18)21(24)11-14-23(15-12-21)13-5-6-16-25-19-7-3-2-4-8-19/h2-4,7-10,17,24H,5-6,11-16H2,1H3
• InChIKey: XKBOPPYLBLSJKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(4-phenoxybutyl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(4-phenoxybutyl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(4-phenoxybutyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.004059985
• LogD (pH = 7.4): 1.6959344
• Log P: 3.0594423
• 摩尔折射率: 100.7891 cm^3
• 极化性: 39.464737 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.73
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7