2-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]phenoxy}acetamide

• ChemBase编号: 676598
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H23N3O4/c1-14-5-6-17(22-12-14)20(26)7-9-23(10-8-20)19(25)15-3-2-4-16(11-15)27-13-18(21)24/h2-6,11-12,26H,7-10,13H2,1H3,(H2,21,24)
• InChIKey: ARQIFFIQAPFTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]phenoxy}acetamide
• 别名: 2-(3-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.389261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31391832
• LogD (pH = 7.4): 0.43077496
• Log P: 0.43250838
• 摩尔折射率: 100.0386 cm^3
• 极化性: 38.31055 Å^3
• 极化表面积: 105.75 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: 2
• Log P: -0.07
• LOG S: -3.14
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 5