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

• ChemBase编号: 501252
• 分子式: C18H23ClN4O4S
• 平均质量: 426.91762
• 单一同位素质量: 426.11285392
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3cn(nc3)C)cc2)Cl)CC1)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H23ClN4O4S/c1-22-12-13(11-21-22)10-20-18(24)14-3-4-17(16(19)9-14)27-15-5-7-23(8-6-15)28(2,25)26/h3-4,9,11-12,15H,5-8,10H2,1-2H3,(H,20,24)
• InChIKey: ZNMCJKULQGSZEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.555379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39492723
• LogD (pH = 7.4): 0.39500698
• Log P: 0.39500803
• 摩尔折射率: 118.1404 cm^3
• 极化性: 41.482613 Å^3
• 极化表面积: 93.53 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: 7
• 质子供体: 1
• Log P: 1.02
• LOG S: -5.49
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5