N-benzyl-3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide

• ChemBase编号: 865685
• 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)N(Cc3ccccc3)C)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H25ClN2O4S/c1-23(15-16-6-4-3-5-7-16)21(25)17-8-9-20(19(22)14-17)28-18-10-12-24(13-11-18)29(2,26)27/h3-9,14,18H,10-13,15H2,1-2H3
• InChIKey: MYYFYAPIPDQWNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.190824
• LogD (pH = 7.4): 2.190824
• Log P: 2.190824
• 摩尔折射率: 114.1337 cm^3
• 极化性: 44.66835 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.8
• LOG S: -4.58
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5