4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-N-(1,1-dioxo-1λ6-thiolan-3-yl)piperidine-1-carboxamide

• ChemBase编号: 824236
• 分子式: C18H29N5O3S
• 平均质量: 395.51956
• 单一同位素质量: 395.19911081
• SMILES: S1(=O)(=O)CC(NC(=O)N2CCC(n3nnc(c3)C3CCCCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CCCCC1)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H29N5O3S/c24-18(19-15-8-11-27(25,26)13-15)22-9-6-16(7-10-22)23-12-17(20-21-23)14-4-2-1-3-5-14/h12,14-16H,1-11,13H2,(H,19,24)
• InChIKey: MJNSZOVVVUFZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(4-cyclohexyl-1,2,3-triazol-1-yl)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-1-carboxamide
• 别名: 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-N-(1,1-dioxidotetrahydro-3-thienyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.337634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18901287
• LogD (pH = 7.4): 0.18901694
• Log P: 0.18901703
• 摩尔折射率: 112.9588 cm^3
• 极化性: 40.060875 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.4
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3