3-(4-methoxyphenyl)-1-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 723956
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C(=O)(N1CCC(c2ncon2)CC1)CC(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCC(CC1)c1nocn1
• InChI: InChI=1S/C23H25N3O3/c1-28-20-9-7-18(8-10-20)21(17-5-3-2-4-6-17)15-22(27)26-13-11-19(12-14-26)23-24-16-29-25-23/h2-10,16,19,21H,11-15H2,1H3
• InChIKey: PROKDWIOPWSLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: 3-(4-methoxyphenyl)-1-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
• 别名: 1-[3-(4-methoxyphenyl)-3-phenylpropanoyl]-4-(1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5083861
• LogD (pH = 7.4): 3.5083861
• Log P: 3.5083861
• 摩尔折射率: 111.7257 cm^3
• 极化性: 42.3509 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.87
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6