3-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-[2-(1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase编号: 543338
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Nc2c(c3nnco3)cccc2)CCC1)C
• Canonical SMILES: O=C(Nc1ccccc1c1nnco1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O4S/c1-26(23,24)21-8-4-5-12(10-21)9-17-16(22)19-14-7-3-2-6-13(14)15-20-18-11-25-15/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H2,17,19,22)
• InChIKey: QAOLXQAJAPWASU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.38
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.64180666
• LogD (pH = 7.4): -0.6418142
• Log P: -0.64180654
• 摩尔折射率: 108.5641 cm^3
• 极化性: 37.45806 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.132536
• 质子受体: 5