N-methyl-N-(1,2-oxazol-5-ylmethyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 816792
• 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)N(Cc2oncc2)C)C1)CCc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccno1)C)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-21(14-17-9-11-20-25-17)19(24)16-7-8-18(23)22(13-16)12-10-15-5-3-2-4-6-15/h2-6,9,11,16H,7-8,10,12-14H2,1H3
• InChIKey: IMTYKDJKINYVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-(5-isoxazolylmethyl)-N-methyl-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1298504
• LogD (pH = 7.4): 1.1298509
• Log P: 1.1298509
• 摩尔折射率: 94.7568 cm^3
• 极化性: 36.020966 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.9
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6