N-(3-{4-[(2,3-dihydro-1H-inden-1-yl)amino]piperidin-1-yl}phenyl)-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 448639
• 分子式: C26H28FN3O2S
• 平均质量: 465.5828232
• 单一同位素质量: 465.18862637
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(NC3c4c(CC3)cccc4)CC2)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NC1CCc2c1cccc2
• InChI: InChI=1S/C26H28FN3O2S/c27-20-9-11-24(12-10-20)33(31,32)29-22-5-3-6-23(18-22)30-16-14-21(15-17-30)28-26-13-8-19-4-1-2-7-25(19)26/h1-7,9-12,18,21,26,28-29H,8,13-17H2
• InChIKey: AEZGUINLRULHBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(2,3-dihydro-1H-inden-1-yl)amino]piperidin-1-yl}phenyl)-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: N-{3-[4-(2,3-dihydro-1H-inden-1-ylamino)piperidin-1-yl]phenyl}-4-fluorobenzenesulfonamide
• 别名: N-{3-[4-(2,3-dihydro-1H-inden-1-ylamino)-1-piperidinyl]phenyl}-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 7.9416966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5737782
• LogD (pH = 7.4): 2.9498658
• Log P: 3.5696967
• 摩尔折射率: 129.885 cm^3
• 极化性: 50.290386 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.98
• LOG S: -5.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5