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

• ChemBase编号: 559400
• 分子式: C15H21N7O3S
• 平均质量: 379.43734
• 单一同位素质量: 379.14265857
• SMILES: n1(nnnc1C)c1cc(NC(=O)NC2CCN(S(=O)(=O)C)CC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1nnnc1C)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N7O3S/c1-11-18-19-20-22(11)14-5-3-4-13(10-14)17-15(23)16-12-6-8-21(9-7-12)26(2,24)25/h3-5,10,12H,6-9H2,1-2H3,(H2,16,17,23)
• InChIKey: GFVQGQSMLIUXOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.28472
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.98968524
• LogD (pH = 7.4): -0.9896855
• Log P: -0.98968494
• 摩尔折射率: 99.1933 cm^3
• 极化性: 37.324154 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: 0.39
• LOG S: -2.3
• 极化表面积: 122.11 Å^2
• 可自由旋转的化学键: 3