3-[1-(3-fluorobenzenesulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 759935
• 分子式: C21H25FN2O3S
• 平均质量: 404.4982032
• 单一同位素质量: 404.15699189
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)c1cc(F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)S(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O3S/c1-16-4-2-6-19(14-16)23-21(25)9-8-17-10-12-24(13-11-17)28(26,27)20-7-3-5-18(22)15-20/h2-7,14-15,17H,8-13H2,1H3,(H,23,25)
• InChIKey: OEGXSGMOHOULEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-fluorobenzenesulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(3-fluorobenzenesulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(3-fluorophenyl)sulfonyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8233347
• LogD (pH = 7.4): 3.8233347
• Log P: 3.8233347
• 摩尔折射率: 109.1022 cm^3
• 极化性: 41.839638 Å^3
• 极化表面积: 66.48 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: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.01
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5