1-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 368370
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H25N3O3/c1-15-6-7-17(21-14-15)20(26)9-12-22(13-10-20)18(24)8-11-23-16(2)4-3-5-19(23)25/h3-7,14,26H,8-13H2,1-2H3
• InChIKey: GHKYLDGKKJTFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.397594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3273269
• LogD (pH = 7.4): 0.44418353
• Log P: 0.44591695
• 摩尔折射率: 101.8995 cm^3
• 极化性: 38.07593 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 0.45
• LOG S: -2.18
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4