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

• ChemBase编号: 430547
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1nc(oc1CCC(=O)N1CCN(CC1)CCO)CCCCc1ccccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C21H30N4O3/c26-17-16-24-12-14-25(15-13-24)21(27)11-10-20-23-22-19(28-20)9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,26H,4-5,8-17H2
• InChIKey: CWSLLVRJKIVKJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40485445
• LogD (pH = 7.4): 0.87620735
• Log P: 0.9911507
• 摩尔折射率: 109.2412 cm^3
• 极化性: 41.453568 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.91
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 10