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

• ChemBase编号: 391885
• 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)NCc3c(cncc3)C)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCc1ccncc1C
• InChI: InChI=1S/C20H24ClN3O4S/c1-14-12-22-8-5-16(14)13-23-20(25)15-3-4-19(18(21)11-15)28-17-6-9-24(10-7-17)29(2,26)27/h3-5,8,11-12,17H,6-7,9-10,13H2,1-2H3,(H,23,25)
• InChIKey: HQAYEUIRIIWWKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.637147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9871597
• LogD (pH = 7.4): 1.2575364
• Log P: 1.2628969
• 摩尔折射率: 112.1213 cm^3
• 极化性: 43.727165 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: 1.86
• LOG S: -5.4
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5