1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 773720
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(noc1CCC(=O)N1CCN(c2cc(O)ccc2)CC1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-18-8-4-7-17(15-18)24-11-13-25(14-12-24)20(27)10-9-19-22-21(23-28-19)16-5-2-1-3-6-16/h1-8,15,26H,9-14H2
• InChIKey: IAZXNZZNTCXKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 3-{4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 9.769025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.375238
• LogD (pH = 7.4): 3.3737814
• Log P: 3.375632
• 摩尔折射率: 117.5643 cm^3
• 极化性: 40.42708 Å^3
• 极化表面积: 82.7 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: 2.53
• LOG S: -4.12
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5