N-cyclopropyl-3,4-difluoro-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide

• ChemBase编号: 378117
• 分子式: C23H28F2N2O3S
• 平均质量: 450.5418264
• 单一同位素质量: 450.17887021
• SMILES: S(=O)(=O)(N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)S(=O)(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C23H28F2N2O3S/c24-22-10-9-21(16-23(22)25)31(28,29)27(19-7-8-19)17-18-5-4-6-20(15-18)30-14-13-26-11-2-1-3-12-26/h4-6,9-10,15-16,19H,1-3,7-8,11-14,17H2
• InChIKey: OCYCUZDAIKBKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3,4-difluoro-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide
• IUPAC传统名: N-cyclopropyl-3,4-difluoro-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzenesulfonamide
• 别名: N-cyclopropyl-3,4-difluoro-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0959387
• LogD (pH = 7.4): 2.7534568
• Log P: 4.2134094
• 摩尔折射率: 116.8902 cm^3
• 极化性: 45.555927 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -3.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8