1-(3-methylfuran-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 729358
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: C(=O)(c1c(cco1)C)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1occc1C
• InChI: InChI=1S/C17H20N2O3/c1-12-3-4-14(18-11-12)17(21)6-8-19(9-7-17)16(20)15-13(2)5-10-22-15/h3-5,10-11,21H,6-9H2,1-2H3
• InChIKey: VVZSTASXSZILES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylfuran-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(3-methylfuran-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(3-methyl-2-furoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.397558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.374217
• LogD (pH = 7.4): 1.4910736
• Log P: 1.492807
• 摩尔折射率: 83.1007 cm^3
• 极化性: 31.370085 Å^3
• 极化表面积: 66.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.39
• 极化表面积: 66.57 Å^2