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

• ChemBase编号: 488275
• 分子式: C19H27ClN2O4S
• 平均质量: 414.94668
• 单一同位素质量: 414.13800603
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCCCC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C19H27ClN2O4S/c1-27(24,25)22-11-9-16(10-12-22)26-18-8-7-14(13-17(18)20)19(23)21-15-5-3-2-4-6-15/h7-8,13,15-16H,2-6,9-12H2,1H3,(H,21,23)
• InChIKey: PMWJXRTXMGTVAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0419452
• LogD (pH = 7.4): 2.0419455
• Log P: 2.0419455
• 摩尔折射率: 105.6386 cm^3
• 极化性: 41.74884 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.97
• LOG S: -5.66
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4