N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 546937
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(N1CC(CNC(=O)CCc2ccncc2)CCC1)C
• Canonical SMILES: O=C(CCc1ccncc1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H23N3O3S/c1-22(20,21)18-10-2-3-14(12-18)11-17-15(19)5-4-13-6-8-16-9-7-13/h6-9,14H,2-5,10-12H2,1H3,(H,17,19)
• InChIKey: XQBSRUIXBZPLDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(pyridin-4-yl)propanamide
• 别名: N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.270339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6110452
• LogD (pH = 7.4): -0.49622044
• Log P: -0.49447945
• 摩尔折射率: 84.5711 cm^3
• 极化性: 33.66817 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -1.51
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5