3-[1-(butane-1-sulfonyl)piperidin-4-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 351584
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(c(nn(c1=O)C)C1CCN(S(=O)(=O)CCCC)CC1)c1ccccc1
• Canonical SMILES: CCCCS(=O)(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H26N4O3S/c1-3-4-14-26(24,25)21-12-10-15(11-13-21)17-19-20(2)18(23)22(17)16-8-6-5-7-9-16/h5-9,15H,3-4,10-14H2,1-2H3
• InChIKey: CDKIYWCHABAMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(butane-1-sulfonyl)piperidin-4-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(butane-1-sulfonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-[1-(butylsulfonyl)piperidin-4-yl]-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2300994
• LogD (pH = 7.4): 2.2300994
• Log P: 2.2300994
• 摩尔折射率: 100.3325 cm^3
• 极化性: 39.366783 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.18
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 5