1-{4-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]phenyl}ethan-1-one

• ChemBase编号: 512481
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(nc(on1)CN1CCN(c2ccc(C(=O)C)cc2)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C27H32N4O2/c1-20-5-9-23(10-6-20)27(13-3-4-14-27)26-28-25(33-29-26)19-30-15-17-31(18-16-30)24-11-7-22(8-12-24)21(2)32/h5-12H,3-4,13-19H2,1-2H3
• InChIKey: PHMGZVUNTXNRKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]phenyl}ethanone
• 别名: 1-{4-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-1-piperazinyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.3357744
• LogD (pH = 7.4): 5.4990306
• Log P: 5.501565
• 摩尔折射率: 142.8524 cm^3
• 极化性: 49.66097 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.24
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6