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

• ChemBase编号: 838858
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(nc(on1)CN1CCN(CC1)c1ccccc1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-20-9-11-21(12-10-20)25(13-5-6-14-25)24-26-23(30-27-24)19-28-15-17-29(18-16-28)22-7-3-2-4-8-22/h2-4,7-12H,5-6,13-19H2,1H3
• InChIKey: BTQXLDACFGKDPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.4065514
• LogD (pH = 7.4): 6.0129704
• Log P: 6.0301533
• 摩尔折射率: 132.4496 cm^3
• 极化性: 45.935966 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -5.29
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5