3-chloro-N-[(2-fluorophenyl)methyl]-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 732575
• 分子式: C20H22ClFN2O4S
• 平均质量: 440.9160832
• 单一同位素质量: 440.09728409
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3c(F)cccc3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCc1ccccc1F
• InChI: InChI=1S/C20H22ClFN2O4S/c1-29(26,27)24-10-8-16(9-11-24)28-19-7-6-14(12-17(19)21)20(25)23-13-15-4-2-3-5-18(15)22/h2-7,12,16H,8-11,13H2,1H3,(H,23,25)
• InChIKey: SURFDEPIZGXFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(2-fluorophenyl)methyl]-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-[(2-fluorophenyl)methyl]-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-(2-fluorobenzyl)-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.558964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1098497
• LogD (pH = 7.4): 2.10985
• Log P: 2.10985
• 摩尔折射率: 109.4534 cm^3
• 极化性: 42.568123 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.04
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5