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

• ChemBase编号: 749844
• 分子式: C21H26FN3O3S
• 平均质量: 419.5128432
• 单一同位素质量: 419.16789093
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(NC3CCOC3)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NC1COCC1
• InChI: InChI=1S/C21H26FN3O3S/c22-16-4-6-21(7-5-16)29(26,27)24-18-2-1-3-20(14-18)25-11-8-17(9-12-25)23-19-10-13-28-15-19/h1-7,14,17,19,23-24H,8-13,15H2
• InChIKey: KKQUKLSAHDEEDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.939949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.78664804
• LogD (pH = 7.4): 0.60051036
• Log P: 1.2206975
• 摩尔折射率: 111.3017 cm^3
• 极化性: 43.345142 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.64
• LOG S: -3.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5