3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(2S)-3-methylbutan-2-yl]benzamide

• ChemBase编号: 661115
• 分子式: C18H27ClN2O4S
• 平均质量: 402.93598
• 单一同位素质量: 402.13800603
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N[C@H](C(C)C)C)cc2)Cl)CC1)C
• Canonical SMILES: CC([C@@H](NC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C)C
• InChI: InChI=1S/C18H27ClN2O4S/c1-12(2)13(3)20-18(22)14-5-6-17(16(19)11-14)25-15-7-9-21(10-8-15)26(4,23)24/h5-6,11-13,15H,7-10H2,1-4H3,(H,20,22)/t13-/m0/s1
• InChIKey: LQBYBJAJCWDTKI-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(2S)-3-methylbutan-2-yl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[(2S)-3-methylbutan-2-yl]benzamide
• 别名: 3-chloro-N-[(1S)-1,2-dimethylpropyl]-4-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.789305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9035528
• LogD (pH = 7.4): 1.903553
• Log P: 1.903553
• 摩尔折射率: 102.7874 cm^3
• 极化性: 40.632664 Å^3
• 极化表面积: 75.71 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: 3.46
• LOG S: -5.09
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5