3-(4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 541667
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3nc([nH]c3)CC3CCCC3)CC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCN(CC1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C18H30N4O2S/c23-25(24)10-5-17(14-25)22-8-6-21(7-9-22)13-16-12-19-18(20-16)11-15-3-1-2-4-15/h12,15,17H,1-11,13-14H2,(H,19,20)
• InChIKey: BQGUDXZKVWIQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperazin-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(1,1-dioxidotetrahydro-3-thienyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.259245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0733817
• LogD (pH = 7.4): 0.39737856
• Log P: 0.4854474
• 摩尔折射率: 99.2514 cm^3
• 极化性: 39.73326 Å^3
• 极化表面积: 69.3 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: 1
• Log P: -0.75
• LOG S: -0.22
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5