6-(3-hydroxypiperidin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 728485
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC(O)CCC1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCCC(C1)O
• InChI: InChI=1S/C18H24N4O3/c1-2-4-14-9-16(25-21-14)11-20-18(24)13-6-7-17(19-10-13)22-8-3-5-15(23)12-22/h6-7,9-10,15,23H,2-5,8,11-12H2,1H3,(H,20,24)
• InChIKey: MVZYQARIGMTGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-hydroxypiperidin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(3-hydroxypiperidin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(3-hydroxy-1-piperidinyl)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.171457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5087466
• LogD (pH = 7.4): 1.5921652
• Log P: 1.593348
• 摩尔折射率: 95.8733 cm^3
• 极化性: 35.405075 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -5.17
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4