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

• ChemBase编号: 545473
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nc(on1)CN1CCN(CC1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N4O/c1-16-5-7-17(8-6-16)20(9-3-4-10-20)19-21-18(25-22-19)15-24-13-11-23(2)12-14-24/h5-8H,3-4,9-15H2,1-2H3
• InChIKey: WPMJVUDXPZRSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• 别名: 1-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0289125
• LogD (pH = 7.4): 3.674064
• Log P: 4.033889
• 摩尔折射率: 111.9511 cm^3
• 极化性: 38.561165 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -2.09
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4