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

• ChemBase编号: 613043
• 分子式: C21H25ClN2O4S
• 平均质量: 436.9522
• 单一同位素质量: 436.12235597
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3c(C)cccc3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCc1ccccc1C
• InChI: InChI=1S/C21H25ClN2O4S/c1-15-5-3-4-6-17(15)14-23-21(25)16-7-8-20(19(22)13-16)28-18-9-11-24(12-10-18)29(2,26)27/h3-8,13,18H,9-12,14H2,1-2H3,(H,23,25)
• InChIKey: SSXXZXMRHWGQFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.675162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4805691
• LogD (pH = 7.4): 2.4805694
• Log P: 2.4805694
• 摩尔折射率: 114.2782 cm^3
• 极化性: 44.593784 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: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -6.14
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5