N-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]phenyl}-2-methylpropanamide

• ChemBase编号: 755713
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(c1c(NC(=O)C(C)C)cccc1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccccc1NC(=O)C(C)C
• InChI: InChI=1S/C22H27N3O3/c1-15(2)20(26)24-18-7-5-4-6-17(18)21(27)25-12-10-22(28,11-13-25)19-9-8-16(3)14-23-19/h4-9,14-15,28H,10-13H2,1-3H3,(H,24,26)
• InChIKey: UXRGTFVZONFLNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.492732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9317813
• LogD (pH = 7.4): 3.048635
• Log P: 3.0503714
• 摩尔折射率: 109.733 cm^3
• 极化性: 41.28106 Å^3
• 极化表面积: 82.53 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: 1.61
• LOG S: -3.36
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4