1-(furan-2-yl)-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethane-1,2-dione

• ChemBase编号: 631369
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: C(=O)(C(=O)N1CCC(c2ncc(cc2)C)(CC1)O)c1occc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C17H18N2O4/c1-12-4-5-14(18-11-12)17(22)6-8-19(9-7-17)16(21)15(20)13-3-2-10-23-13/h2-5,10-11,22H,6-9H2,1H3
• InChIKey: YNWOSEHVXAKSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethane-1,2-dione
• 别名: 1-(2-furyl)-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 13.397556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7204544
• LogD (pH = 7.4): 0.8373109
• Log P: 0.83904433
• 摩尔折射率: 83.001 cm^3
• 极化性: 31.74206 Å^3
• 极化表面积: 83.64 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: -0.53
• LOG S: -2.35
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 3