4-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 683778
• 分子式: C15H21F2N3O3S
• 平均质量: 361.4073464
• 单一同位素质量: 361.12716899
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H21F2N3O3S/c16-13-6-5-11(9-14(13)17)19-12-3-1-7-20(10-12)15(21)4-2-8-24(18,22)23/h5-6,9,12,19H,1-4,7-8,10H2,(H2,18,22,23)
• InChIKey: IWOVUKBAPJPIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• 别名: 4-{3-[(3,4-difluorophenyl)amino]-1-piperidinyl}-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2800928
• LogD (pH = 7.4): 0.28637373
• Log P: 0.28647387
• 摩尔折射率: 87.2721 cm^3
• 极化性: 33.366726 Å^3
• 极化表面积: 92.5 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: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.92
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6