N-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 609516
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: S(=O)(=O)(NC1CCN(Cc2cnc(nc2)C2CCCCC2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C17H28N4O2S/c1-24(22,23)20-16-7-9-21(10-8-16)13-14-11-18-17(19-12-14)15-5-3-2-4-6-15/h11-12,15-16,20H,2-10,13H2,1H3
• InChIKey: IPVQUCKPYAXJAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1284891
• LogD (pH = 7.4): 1.1030426
• Log P: 1.2030268
• 摩尔折射率: 95.5182 cm^3
• 极化性: 37.78917 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 0.86
• LOG S: -1.5
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4