1-[(5-ethylpyridin-2-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 332192
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C1(c2ncc(cc2)C)(CCN(CC1)Cc1ncc(cc1)CC)O
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H25N3O/c1-3-16-5-6-17(20-13-16)14-22-10-8-19(23,9-11-22)18-7-4-15(2)12-21-18/h4-7,12-13,23H,3,8-11,14H2,1-2H3
• InChIKey: KBBJJXWCLXNBRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.399259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76457745
• LogD (pH = 7.4): 2.2052028
• Log P: 2.384333
• 摩尔折射率: 92.3026 cm^3
• 极化性: 35.964294 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 0.7
• LOG S: 0.24
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4