2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(4-methylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 830105
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)NCc3nccc(c3)C)cccc2)CC1)C
• Canonical SMILES: Cc1ccnc(c1)CNC(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H25N3O4S/c1-15-7-10-21-16(13-15)14-22-20(24)18-5-3-4-6-19(18)27-17-8-11-23(12-9-17)28(2,25)26/h3-7,10,13,17H,8-9,11-12,14H2,1-2H3,(H,22,24)
• InChIKey: MFSRBUIMHFLCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(4-methylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 2-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(4-methylpyridin-2-yl)methyl]benzamide
• 别名: N-[(4-methylpyridin-2-yl)methyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.980052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6466779
• LogD (pH = 7.4): 0.73899883
• Log P: 0.74032414
• 摩尔折射率: 106.7943 cm^3
• 极化性: 41.79828 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.22
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5