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

• ChemBase编号: 851639
• 分子式: C20H29ClN2O4S
• 平均质量: 428.97326
• 单一同位素质量: 428.1536561
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(C3CCCCC3)C)cc2)Cl)CC1)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C1CCCCC1
• InChI: InChI=1S/C20H29ClN2O4S/c1-22(16-6-4-3-5-7-16)20(24)15-8-9-19(18(21)14-15)27-17-10-12-23(13-11-17)28(2,25)26/h8-9,14,16-17H,3-7,10-13H2,1-2H3
• InChIKey: MVBCIIPWYDSVSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclohexyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide
• IUPAC传统名: 3-chloro-N-cyclohexyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide
• 别名: 3-chloro-N-cyclohexyl-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): 2.2656212
• LogD (pH = 7.4): 2.2656214
• Log P: 2.2656214
• 摩尔折射率: 110.5353 cm^3
• 极化性: 43.580154 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.65
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4