3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N,N-dimethylbenzamide

• ChemBase编号: 626439
• 分子式: C15H21ClN2O4S
• 平均质量: 360.85624
• 单一同位素质量: 360.09105584
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(C)C)cc2)Cl)CC1)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H21ClN2O4S/c1-17(2)15(19)11-4-5-14(13(16)10-11)22-12-6-8-18(9-7-12)23(3,20)21/h4-5,10,12H,6-9H2,1-3H3
• InChIKey: LEJVUFSFLKBNGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4663508
• LogD (pH = 7.4): 0.4663509
• Log P: 0.46635094
• 摩尔折射率: 89.5211 cm^3
• 极化性: 35.145565 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.19
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3