3-{4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 718921
• 分子式: C18H29N5O3S
• 平均质量: 395.51956
• 单一同位素质量: 395.19911081
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(C2CS(=O)(=O)CC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H29N5O3S/c24-18(17-13-23(20-19-17)12-15-4-2-1-3-5-15)22-9-7-21(8-10-22)16-6-11-27(25,26)14-16/h13,15-16H,1-12,14H2
• InChIKey: PHJVRYLVJPNMBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3549569
• LogD (pH = 7.4): 0.4442927
• Log P: 0.44555923
• 摩尔折射率: 114.1643 cm^3
• 极化性: 40.234608 Å^3
• 极化表面积: 88.4 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: 7
• 质子供体: 0
• Log P: 0.08
• LOG S: -1.45
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4