1-(1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 490658
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c(c(ncc1CO)C)O)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCC(CC1)N1CCCC1=O)O)C
• InChI: InChI=1S/C17H25N3O3/c1-12-17(23)15(13(11-21)9-18-12)10-19-7-4-14(5-8-19)20-6-2-3-16(20)22/h9,14,21,23H,2-8,10-11H2,1H3
• InChIKey: XQNAAMTZOGXHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-(1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}piperidin-4-yl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 8.049454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5384736
• LogD (pH = 7.4): -1.7962551
• Log P: -1.4308126
• 摩尔折射率: 88.4497 cm^3
• 极化性: 33.962105 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.4
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4