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

• ChemBase编号: 423959
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NC1CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C14H21N3O3/c18-11-5-2-6-17(8-11)9-12-7-13(16-20-12)14(19)15-10-3-1-4-10/h7,10-11,18H,1-6,8-9H2,(H,15,19)
• InChIKey: PVMDYPAKXZLGKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.336427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1187278
• LogD (pH = 7.4): 0.21246377
• Log P: 0.3449515
• 摩尔折射率: 74.839 cm^3
• 极化性: 28.313044 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.08
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4