3-{4-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 563839
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: S1(=O)(=O)CC(N2CCC(c3n(ncn3)CC3CCCCC3)CC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCC(CC1)c1ncnn1CC1CCCCC1
• InChI: InChI=1S/C18H30N4O2S/c23-25(24)11-8-17(13-25)21-9-6-16(7-10-21)18-19-14-20-22(18)12-15-4-2-1-3-5-15/h14-17H,1-13H2
• InChIKey: SMENXOONNFYITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{4-[2-(cyclohexylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 4-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]-1-(1,1-dioxidotetrahydro-3-thienyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.019233435
• LogD (pH = 7.4): 1.1372743
• Log P: 1.2186437
• 摩尔折射率: 110.5985 cm^3
• 极化性: 39.092045 Å^3
• 极化表面积: 68.09 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: 1.46
• LOG S: -2.11
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4