1-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 469019
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C18H21N3O3/c1-14-5-6-15(19-12-14)18(24)7-10-20(11-8-18)17(23)13-21-9-3-2-4-16(21)22/h2-6,9,12,24H,7-8,10-11,13H2,1H3
• InChIKey: WCIAZWCSOVUZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.39704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11175845
• LogD (pH = 7.4): 0.0050980723
• Log P: 0.006831505
• 摩尔折射率: 91.381 cm^3
• 极化性: 34.40069 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.66
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3