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

• ChemBase编号: 619173
• 分子式: C17H23ClN2O4S
• 平均质量: 386.89352
• 单一同位素质量: 386.10670591
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NC1CCC1
• InChI: InChI=1S/C17H23ClN2O4S/c1-25(22,23)20-9-7-14(8-10-20)24-16-6-5-12(11-15(16)18)17(21)19-13-3-2-4-13/h5-6,11,13-14H,2-4,7-10H2,1H3,(H,19,21)
• InChIKey: HEICNFQJVFJUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclobutyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-cyclobutyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-cyclobutyl-4-{[1-(methylsulfonyl)piperidin-4-yl]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): 1.1528078
• LogD (pH = 7.4): 1.1528081
• Log P: 1.1528081
• 摩尔折射率: 96.4366 cm^3
• 极化性: 38.089504 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.28
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4