3-chloro-N-ethyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-propylbenzamide

• ChemBase编号: 496159
• 分子式: C18H27ClN2O4S
• 平均质量: 402.93598
• 单一同位素质量: 402.13800603
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(CC)CCC)cc2)Cl)CC1)C
• Canonical SMILES: CCCN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)CC
• InChI: InChI=1S/C18H27ClN2O4S/c1-4-10-20(5-2)18(22)14-6-7-17(16(19)13-14)25-15-8-11-21(12-9-15)26(3,23)24/h6-7,13,15H,4-5,8-12H2,1-3H3
• InChIKey: GEXICMSKOQQSMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.702489
• LogD (pH = 7.4): 1.7024893
• Log P: 1.7024893
• 摩尔折射率: 103.5423 cm^3
• 极化性: 40.632484 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.85
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6