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

• ChemBase编号: 767059
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)NCC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1ccccc1)NCC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c32-25(14-16-27-30-29-26(33-27)15-13-22-8-3-1-4-9-22)28-20-24-12-7-18-31(21-24)19-17-23-10-5-2-6-11-23/h1-6,8-11,24H,7,12-21H2,(H,28,32)
• InChIKey: XYNRJJXVQPAAPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.429054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.044481583
• LogD (pH = 7.4): 1.4150187
• Log P: 3.2634177
• 摩尔折射率: 132.338 cm^3
• 极化性: 50.340103 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.84
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 11