1-(4-methanesulfonylphenyl)-3-[1-(pyrimidin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 793952
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NC2CN(c3ncccn3)CCC2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)C)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H21N5O3S/c1-26(24,25)15-7-5-13(6-8-15)20-17(23)21-14-4-2-11-22(12-14)16-18-9-3-10-19-16/h3,5-10,14H,2,4,11-12H2,1H3,(H2,20,21,23)
• InChIKey: KONZZXXNMPFZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylphenyl)-3-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 1-(4-methanesulfonylphenyl)-3-[1-(pyrimidin-2-yl)piperidin-3-yl]urea
• 别名: N-[4-(methylsulfonyl)phenyl]-N'-(1-pyrimidin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.689625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.069829
• LogD (pH = 7.4): 1.0719707
• Log P: 1.0720001
• 摩尔折射率: 100.8371 cm^3
• 极化性: 37.955917 Å^3
• 极化表面积: 104.29 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: 2
• Log P: 1.48
• LOG S: -3.2
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4