1-(oxan-4-yl)-N-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 602895
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(CCC(C(=O)NCc2nocc2)CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NCc1ccon1
• InChI: InChI=1S/C15H23N3O3/c19-15(16-11-13-3-10-21-17-13)12-1-6-18(7-2-12)14-4-8-20-9-5-14/h3,10,12,14H,1-2,4-9,11H2,(H,16,19)
• InChIKey: CEAPXDHXDZTBLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.772493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6121194
• LogD (pH = 7.4): -2.4732244
• Log P: -0.18830994
• 摩尔折射率: 79.0968 cm^3
• 极化性: 30.414156 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.05
• LOG S: -2.24
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4