3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(6-methylpyridin-2-yl)methyl]benzamide

• ChemBase编号: 561178
• 分子式: C20H24ClN3O4S
• 平均质量: 437.94026
• 单一同位素质量: 437.11760494
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3nc(ccc3)C)cc2)Cl)CC1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H24ClN3O4S/c1-14-4-3-5-16(23-14)13-22-20(25)15-6-7-19(18(21)12-15)28-17-8-10-24(11-9-17)29(2,26)27/h3-7,12,17H,8-11,13H2,1-2H3,(H,22,25)
• InChIKey: YFNISKVWOLEECT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(6-methylpyridin-2-yl)methyl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(6-methylpyridin-2-yl)methyl]benzamide
• 别名: 3-chloro-N-[(6-methyl-2-pyridinyl)methyl]-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.533276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8759698
• LogD (pH = 7.4): 0.9611134
• Log P: 0.9623176
• 摩尔折射率: 111.1494 cm^3
• 极化性: 43.728233 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.88
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5