4-ethyl-6-(4-methanesulfonylphenyl)-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 593855
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(nc(cc(n1)CC)c1ccc(S(=O)(=O)C)cc1)N1CCCCC1
• Canonical SMILES: CCc1nc(nc(c1)c1ccc(cc1)S(=O)(=O)C)N1CCCCC1
• InChI: InChI=1S/C18H23N3O2S/c1-3-15-13-17(14-7-9-16(10-8-14)24(2,22)23)20-18(19-15)21-11-5-4-6-12-21/h7-10,13H,3-6,11-12H2,1-2H3
• InChIKey: LFXANJRTOZGVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-(4-methanesulfonylphenyl)-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-ethyl-6-(4-methanesulfonylphenyl)-2-(piperidin-1-yl)pyrimidine
• 别名: 4-ethyl-6-[4-(methylsulfonyl)phenyl]-2-piperidin-1-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.685656
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3749013
• LogD (pH = 7.4): 3.3919992
• Log P: 3.3922217
• 摩尔折射率: 97.2251 cm^3
• 极化性: 38.689625 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.4
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4