1-{3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 822172
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: n1(c(=O)cccc1)CCC(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C14H20N2O4/c17-11-14(20)5-9-16(10-6-14)13(19)4-8-15-7-2-1-3-12(15)18/h1-3,7,17,20H,4-6,8-11H2
• InChIKey: JPWWXBPBWFMNDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-{3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.806468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8523303
• LogD (pH = 7.4): -1.8523303
• Log P: -1.8523302
• 摩尔折射率: 75.2478 cm^3
• 极化性: 28.291605 Å^3
• 极化表面积: 81.08 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: 2
• Log P: -1.5
• LOG S: -1.27
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4