4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 352458
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c(N2CCC(c3ncc(cc3)C)(CC2)O)ccnc1OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C18H20N4O2/c1-13-3-4-16(21-12-13)18(23)6-9-22(10-7-18)15-5-8-20-17(24-2)14(15)11-19/h3-5,8,12,23H,6-7,9-10H2,1-2H3
• InChIKey: WBEMHNZYEDHDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.397866
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6837521
• LogD (pH = 7.4): 1.802641
• Log P: 1.8044004
• 摩尔折射率: 91.5668 cm^3
• 极化性: 34.483536 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.54
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3