N-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 424497
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S(=O)(=O)(NC1CCN(Cc2cnc(N(C)C)cc2)CC1)C
• Canonical SMILES: CN(c1ccc(cn1)CN1CCC(CC1)NS(=O)(=O)C)C
• InChI: InChI=1S/C14H24N4O2S/c1-17(2)14-5-4-12(10-15-14)11-18-8-6-13(7-9-18)16-21(3,19)20/h4-5,10,13,16H,6-9,11H2,1-3H3
• InChIKey: SCUSPIXPIOLCMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.531977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.907237
• LogD (pH = 7.4): -0.3346794
• Log P: -0.07546525
• 摩尔折射率: 85.6125 cm^3
• 极化性: 33.260155 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.27
• LOG S: -2.01
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4