2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 628510
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(onc1C)C)CC(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H24N4O3/c1-12-16(13(2)25-21-12)9-17(24)20-10-14-5-3-7-19-18(14)22-8-4-6-15(23)11-22/h3,5,7,15,23H,4,6,8-11H2,1-2H3,(H,20,24)
• InChIKey: LQVJIXRXGXRSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.561528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.028084645
• LogD (pH = 7.4): 0.6849467
• Log P: 0.70796907
• 摩尔折射率: 95.969 cm^3
• 极化性: 35.536964 Å^3

Provided by Chembridge

• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -4.0