6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-propylpyridine-3-carboxamide

• ChemBase编号: 702566
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2ncc(C(=O)NCCC)cc2)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-10-21-19(25)16-5-7-18(23-14-16)24-11-8-20(26,9-12-24)17-6-4-15(2)13-22-17/h4-7,13-14,26H,3,8-12H2,1-2H3,(H,21,25)
• InChIKey: JJZXCWLNUKPCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-propylpyridine-3-carboxamide
• IUPAC传统名: 6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-propylpyridine-3-carboxamide
• 别名: 6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-propylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.37221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8517736
• LogD (pH = 7.4): 2.0566335
• Log P: 2.0596223
• 摩尔折射率: 102.6297 cm^3
• 极化性: 38.48347 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5