3-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 748164
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3nc(no3)C3(c4ccc(cc4)C)CCCC3)CC2)CC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H32N4O3S/c1-18-4-6-19(7-5-18)23(9-2-3-10-23)22-24-21(30-25-22)16-26-11-13-27(14-12-26)20-8-15-31(28,29)17-20/h4-7,20H,2-3,8-17H2,1H3
• InChIKey: QTTGJBFGYYZGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4454522
• LogD (pH = 7.4): 2.8706052
• Log P: 2.8799086
• 摩尔折射率: 132.5021 cm^3
• 极化性: 47.54322 Å^3
• 极化表面积: 79.54 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: 7
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.13
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5