4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide

• ChemBase编号: 453674
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)CCC(=O)Nc2cc(O)ccc2)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: O=C(Nc1cccc(c1)O)CCC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C21H25N3O4/c1-15-5-6-18(22-14-15)21(28)9-11-24(12-10-21)20(27)8-7-19(26)23-16-3-2-4-17(25)13-16/h2-6,13-14,25,28H,7-12H2,1H3,(H,23,26)
• InChIKey: BRZAGJJOSVPFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide
• IUPAC传统名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide
• 别名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 9.237116
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.90189475
• LogD (pH = 7.4): 1.0125949
• Log P: 1.0205638
• 摩尔折射率: 106.1496 cm^3
• 极化性: 40.278805 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.66
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5