2,5-dimethyl-3-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]pyrazine

• ChemBase编号: 742450
• 分子式: C25H32N6O
• 平均质量: 432.56118
• 单一同位素质量: 432.26375967
• SMILES: c1(nc(on1)CN1CCN(c2nc(cnc2C)C)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C25H32N6O/c1-18-6-8-21(9-7-18)25(10-4-5-11-25)24-28-22(32-29-24)17-30-12-14-31(15-13-30)23-20(3)26-16-19(2)27-23/h6-9,16H,4-5,10-15,17H2,1-3H3
• InChIKey: OVAXSTFUSKSZPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2746215
• LogD (pH = 7.4): 4.584643
• Log P: 4.59045
• 摩尔折射率: 137.6323 cm^3
• 极化性: 47.664066 Å^3
• 极化表面积: 71.18 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: 6
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.45
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5