N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 344135
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCC(C(=O)NCc2noc(c2)C)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1noc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-15-12-18(22-26-15)13-21-20(25)17-9-10-19(24)23(14-17)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,12,17H,5,8-11,13-14H2,1H3,(H,21,25)
• InChIKey: YOGBXAIUGBHSGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[(5-methyl-3-isoxazolyl)methyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.717174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7117741
• LogD (pH = 7.4): 1.7117754
• Log P: 1.7117755
• 摩尔折射率: 99.2111 cm^3
• 极化性: 37.782295 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: 1.43
• LOG S: -3.52
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7