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

• ChemBase编号: 572863
• 分子式: C24H32N6O
• 平均质量: 420.55048
• 单一同位素质量: 420.26375967
• SMILES: c1(nc(on1)CN1CCN(Cc2n(ccn2)C)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C24H32N6O/c1-19-5-7-20(8-6-19)24(9-3-4-10-24)23-26-22(31-27-23)18-30-15-13-29(14-16-30)17-21-25-11-12-28(21)2/h5-8,11-12H,3-4,9-10,13-18H2,1-2H3
• InChIKey: JJPIZBISBBTUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.898939
• LogD (pH = 7.4): 3.9672086
• Log P: 4.0057764
• 摩尔折射率: 133.7422 cm^3
• 极化性: 46.72779 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.23
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6