4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(4-methylthiophen-2-yl)sulfonyl]piperidine

• ChemBase编号: 778421
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CCC(n2nnc(c2)C2CC2)CC1
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C15H20N4O2S2/c1-11-8-15(22-10-11)23(20,21)18-6-4-13(5-7-18)19-9-14(16-17-19)12-2-3-12/h8-10,12-13H,2-7H2,1H3
• InChIKey: LNROBYANAOBDOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(4-methylthiophen-2-yl)sulfonyl]piperidine
• IUPAC传统名: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-(4-methylthiophen-2-ylsulfonyl)piperidine
• 别名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(4-methyl-2-thienyl)sulfonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2545173
• LogD (pH = 7.4): 2.2545211
• Log P: 2.2545211
• 摩尔折射率: 100.0883 cm^3
• 极化性: 34.846817 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.34
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3