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

• ChemBase编号: 596360
• 分子式: C23H25FN4O2S
• 平均质量: 440.5336032
• 单一同位素质量: 440.16822528
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(NCc3ccncc3)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NCc1ccncc1
• InChI: InChI=1S/C23H25FN4O2S/c24-19-4-6-23(7-5-19)31(29,30)27-21-2-1-3-22(16-21)28-14-10-20(11-15-28)26-17-18-8-12-25-13-9-18/h1-9,12-13,16,20,26-27H,10-11,14-15,17H2
• InChIKey: UAYHOKQLAXIYIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9321036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15214534
• LogD (pH = 7.4): 1.2796177
• Log P: 1.8886209
• 摩尔折射率: 120.1473 cm^3
• 极化性: 46.52391 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.44
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6