1-(4-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]sulfonyl}phenyl)ethan-1-one

• ChemBase编号: 649393
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)C2CC2)CC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C18H22N4O3S/c1-13(23)14-4-6-17(7-5-14)26(24,25)21-10-8-16(9-11-21)22-12-18(19-20-22)15-2-3-15/h4-7,12,15-16H,2-3,8-11H2,1H3
• InChIKey: PQMSHPODVVCCCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]sulfonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-ylsulfonyl]phenyl}ethanone
• 别名: 1-(4-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]sulfonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.675806
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3523055
• LogD (pH = 7.4): 1.3523092
• Log P: 1.3523093
• 摩尔折射率: 109.1842 cm^3
• 极化性: 38.104942 Å^3
• 极化表面积: 85.16 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: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -3.8
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 4