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

• ChemBase编号: 834280
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: c1(nc(on1)CN1CCN(C(=O)c2sccc2)CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C24H28N4O2S/c1-18-6-8-19(9-7-18)24(10-2-3-11-24)23-25-21(30-26-23)17-27-12-14-28(15-13-27)22(29)20-5-4-16-31-20/h4-9,16H,2-3,10-15,17H2,1H3
• InChIKey: SPNMCBPNHMKBBG-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-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(thiophene-2-carbonyl)piperazine
• 别名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(2-thienylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.944861
• LogD (pH = 7.4): 4.9871264
• Log P: 4.987693
• 摩尔折射率: 133.7827 cm^3
• 极化性: 46.29989 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.69
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5