5-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 474629
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)NC2CN(CCc3ccccc3)CCC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-14-17(19-13-23-14)18(22)20-16-8-5-10-21(12-16)11-9-15-6-3-2-4-7-15/h2-4,6-7,13,16H,5,8-12H2,1H3,(H,20,22)
• InChIKey: FTDSFGKPOVURII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.354396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4052293
• LogD (pH = 7.4): 1.3600707
• Log P: 2.0722086
• 摩尔折射率: 90.1181 cm^3
• 极化性: 34.121307 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: 2.51
• LOG S: -3.1
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5