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

• ChemBase编号: 477978
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nc(on1)CN1CCN(c2cc(OC)ccc2)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C26H32N4O2/c1-20-8-10-21(11-9-20)26(12-3-4-13-26)25-27-24(32-28-25)19-29-14-16-30(17-15-29)22-6-5-7-23(18-22)31-2/h5-11,18H,3-4,12-17,19H2,1-2H3
• InChIKey: YUSBRPOCYZESLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2815213
• LogD (pH = 7.4): 5.8202376
• Log P: 5.8340693
• 摩尔折射率: 138.9128 cm^3
• 极化性: 48.445374 Å^3
• 极化表面积: 54.63 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: 4.58
• LOG S: -5.07
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5