N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2,6-dimethoxypyridine-3-carboxamide

• ChemBase编号: 839289
• 分子式: C15H23N3O5S
• 平均质量: 357.42522
• 单一同位素质量: 357.13584185
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2c(nc(cc2)OC)OC)CCC1)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H23N3O5S/c1-22-13-7-6-12(15(17-13)23-2)14(19)16-9-11-5-4-8-18(10-11)24(3,20)21/h6-7,11H,4-5,8-10H2,1-3H3,(H,16,19)
• InChIKey: SGJOHDPNIREIJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2,6-dimethoxypyridine-3-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2,6-dimethoxypyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.329273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.045644175
• LogD (pH = 7.4): -0.045641463
• Log P: -0.04564097
• 摩尔折射率: 89.4721 cm^3
• 极化性: 34.906956 Å^3
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.14
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 5