N-(1,2-oxazol-3-ylmethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 600969
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CCC(C(=O)NCc2nocc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1nocc1
• InChI: InChI=1S/C19H23N3O3/c23-18-9-8-16(19(24)20-13-17-10-12-25-21-17)14-22(18)11-4-7-15-5-2-1-3-6-15/h1-3,5-6,10,12,16H,4,7-9,11,13-14H2,(H,20,24)
• InChIKey: MSIUBKYICSLURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-(3-isoxazolylmethyl)-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.634558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.512214
• LogD (pH = 7.4): 1.5122141
• Log P: 1.5122143
• 摩尔折射率: 94.0614 cm^3
• 极化性: 36.02117 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.41
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7