5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(naphthalen-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 554534
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCCc1c2c(ccc1)cccc2
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCCc1cccc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c26-18-8-4-12-25(14-18)15-19-13-21(24-28-19)22(27)23-11-10-17-7-3-6-16-5-1-2-9-20(16)17/h1-3,5-7,9,13,18,26H,4,8,10-12,14-15H2,(H,23,27)
• InChIKey: QFHXDIOOYRWTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(naphthalen-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(naphthalen-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-hydroxy-1-piperidinyl)methyl]-N-[2-(1-naphthyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.212079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9736723
• LogD (pH = 7.4): 2.3049188
• Log P: 2.4374294
• 摩尔折射率: 108.8446 cm^3
• 极化性: 42.393307 Å^3
• 极化表面积: 78.6 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: 2.69
• LOG S: -4.07
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6