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

• ChemBase编号: 588000
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)NC2CN(CCc3ccccc3)CCC2)nonc1C
• Canonical SMILES: O=C(c1nonc1C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-13-16(20-23-19-13)17(22)18-15-8-5-10-21(12-15)11-9-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,18,22)
• InChIKey: WYYNMULKXFKSEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.811866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7240501
• LogD (pH = 7.4): 1.0267907
• Log P: 1.6509713
• 摩尔折射率: 89.2211 cm^3
• 极化性: 33.26823 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.02
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5