3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase编号: 544438
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1c(noc1CCC(=O)NC1CN(CCc2ccccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C24H28N4O2/c29-22(13-14-23-26-24(27-30-23)20-10-5-2-6-11-20)25-21-12-7-16-28(18-21)17-15-19-8-3-1-4-9-19/h1-6,8-11,21H,7,12-18H2,(H,25,29)
• InChIKey: COWIOGCWOGYWEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.39
• LOG S: -4.71
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 128.736 cm^3
• 极化性: 45.65816 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.477269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1536927
• LogD (pH = 7.4): 2.9368167
• Log P: 4.0326815