3-(1-methanesulfonylpiperidin-4-yl)-1-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase编号: 683169
• 分子式: C15H21N7O3S
• 平均质量: 379.43734
• 单一同位素质量: 379.14265857
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2cc(c3nn(nn3)C)ccc2)CC1)C
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnn(n1)C)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N7O3S/c1-21-19-14(18-20-21)11-4-3-5-13(10-11)17-15(23)16-12-6-8-22(9-7-12)26(2,24)25/h3-5,10,12H,6-9H2,1-2H3,(H2,16,17,23)
• InChIKey: LREBUYNDEDEDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methanesulfonylpiperidin-4-yl)-1-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC传统名: 3-(1-methanesulfonylpiperidin-4-yl)-1-[3-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
• 别名: N-[1-(methylsulfonyl)piperidin-4-yl]-N'-[3-(2-methyl-2H-tetrazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.21756
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.45940584
• LogD (pH = 7.4): 0.4594052
• Log P: 0.45940587
• 摩尔折射率: 120.3959 cm^3
• 极化性: 37.32418 Å^3
• 极化表面积: 122.11 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: 6
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.6
• 极化表面积: 122.11 Å^2
• 可自由旋转的化学键: 3