N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 570308
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(noc(c1)CCC)C(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCN1CCCC(C1)CO
• InChI: InChI=1S/C15H25N3O3/c1-2-4-13-9-14(17-21-13)15(20)16-6-8-18-7-3-5-12(10-18)11-19/h9,12,19H,2-8,10-11H2,1H3,(H,16,20)
• InChIKey: SJCAQZBUIXHVFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{2-[3-(hydroxymethyl)-1-piperidinyl]ethyl}-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.399023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.489993
• LogD (pH = 7.4): 0.24459396
• Log P: 0.80347186
• 摩尔折射率: 81.8404 cm^3
• 极化性: 30.788275 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.58
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7