4-fluoro-N-(3-{4-[methyl(oxolan-3-yl)amino]piperidin-1-yl}phenyl)benzene-1-sulfonamide

• ChemBase编号: 553496
• 分子式: C22H28FN3O3S
• 平均质量: 433.5394232
• 单一同位素质量: 433.18354099
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(N(C3CCOC3)C)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: CN(C1COCC1)C1CCN(CC1)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H28FN3O3S/c1-25(21-11-14-29-16-21)19-9-12-26(13-10-19)20-4-2-3-18(15-20)24-30(27,28)22-7-5-17(23)6-8-22/h2-8,15,19,21,24H,9-14,16H2,1H3
• InChIKey: OPWZMBSXVMVMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(3-{4-[methyl(oxolan-3-yl)amino]piperidin-1-yl}phenyl)benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-N-(3-{4-[methyl(oxolan-3-yl)amino]piperidin-1-yl}phenyl)benzenesulfonamide
• 别名: 4-fluoro-N-(3-{4-[methyl(tetrahydro-3-furanyl)amino]-1-piperidinyl}phenyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.932779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5929783
• LogD (pH = 7.4): 0.8822551
• Log P: 1.5442894
• 摩尔折射率: 116.5964 cm^3
• 极化性: 45.18066 Å^3
• 极化表面积: 61.88 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: 3.23
• LOG S: -3.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5