1-(4-butylbenzenesulfonyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 476877
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: S(=O)(=O)(N1CCC(Cc2n(cnn2)C)CC1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)S(=O)(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H28N4O2S/c1-3-4-5-16-6-8-18(9-7-16)26(24,25)23-12-10-17(11-13-23)14-19-21-20-15-22(19)2/h6-9,15,17H,3-5,10-14H2,1-2H3
• InChIKey: DKSOUIXAPSGIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5989373
• LogD (pH = 7.4): 2.599867
• Log P: 2.5998788
• 摩尔折射率: 105.7332 cm^3
• 极化性: 40.429214 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.46
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6