N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 660981
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c1(C(=O)NCC2CCN(C(=O)C3CC3)CC2)oncc1
• Canonical SMILES: O=C(c1ccno1)NCC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C14H19N3O3/c18-13(12-3-6-16-20-12)15-9-10-4-7-17(8-5-10)14(19)11-1-2-11/h3,6,10-11H,1-2,4-5,7-9H2,(H,15,18)
• InChIKey: LXGSTJWQRTXYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide
• 别名: N-{[1-(cyclopropylcarbonyl)-4-piperidinyl]methyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.427479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17379466
• LogD (pH = 7.4): -0.17382999
• Log P: -0.17379387
• 摩尔折射率: 73.2921 cm^3
• 极化性: 27.40482 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.58
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4