4-fluoro-N-(3-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)benzene-1-sulfonamide

• ChemBase编号: 369715
• 分子式: C26H30FN5O2S
• 平均质量: 495.6121032
• 单一同位素质量: 495.21042445
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(N3CCN(c4ncccc4)CC3)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N1CCC(CC1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H30FN5O2S/c27-21-7-9-25(10-8-21)35(33,34)29-22-4-3-5-24(20-22)30-14-11-23(12-15-30)31-16-18-32(19-17-31)26-6-1-2-13-28-26/h1-10,13,20,23,29H,11-12,14-19H2
• InChIKey: MZYLXPDPRBVYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(3-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-N-(3-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}phenyl)benzenesulfonamide
• 别名: 4-fluoro-N-(3-{4-[4-(2-pyridinyl)-1-piperazinyl]-1-piperidinyl}phenyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.787226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0623457
• LogD (pH = 7.4): 2.9129817
• Log P: 3.1925569
• 摩尔折射率: 137.6915 cm^3
• 极化性: 52.46673 Å^3
• 极化表面积: 68.78 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: 3.55
• LOG S: -5.72
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5