N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 389353
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nocc1)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nocc1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c21-17(16-8-12-22-19-16)18-9-11-20-10-4-7-15(13-20)14-5-2-1-3-6-14/h1-3,5-6,8,12,15H,4,7,9-11,13H2,(H,18,21)
• InChIKey: QCVWDDWJXDKWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3-phenylpiperidin-1-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.303804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31134015
• LogD (pH = 7.4): 1.4539165
• Log P: 2.1657453
• 摩尔折射率: 85.8308 cm^3
• 极化性: 32.36035 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5