3-[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 762894
• 分子式: C22H27FN2O4S
• 平均质量: 434.5241832
• 单一同位素质量: 434.16755657
• SMILES: S(=O)(=O)(c1cc(ccc1C)F)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)S(=O)(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C22H27FN2O4S/c1-16-6-8-18(23)14-21(16)30(27,28)25-12-10-17(11-13-25)7-9-22(26)24-19-4-3-5-20(15-19)29-2/h3-6,8,14-15,17H,7,9-13H2,1-2H3,(H,24,26)
• InChIKey: MWJYKHCNBBXFBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-[1-(5-fluoro-2-methylbenzenesulfonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• 别名: 3-{1-[(5-fluoro-2-methylphenyl)sulfonyl]-4-piperidinyl}-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6656635
• LogD (pH = 7.4): 3.6656632
• Log P: 3.6656635
• 摩尔折射率: 115.5654 cm^3
• 极化性: 44.379787 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -7.03
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5