4-fluoro-3-{4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}benzene-1-sulfonamide

• ChemBase编号: 858980
• 分子式: C17H25FN4O4S
• 平均质量: 400.4682032
• 单一同位素质量: 400.15805452
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CC2)CCN2CCOCC2)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1C(=O)N1CCN(CC1)CCN1CCOCC1)S(=O)(=O)N
• InChI: InChI=1S/C17H25FN4O4S/c18-16-2-1-14(27(19,24)25)13-15(16)17(23)22-7-5-20(6-8-22)3-4-21-9-11-26-12-10-21/h1-2,13H,3-12H2,(H2,19,24,25)
• InChIKey: RVXRGVRVRQEZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-{4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}benzene-1-sulfonamide
• IUPAC传统名: 4-fluoro-3-{4-[2-(morpholin-4-yl)ethyl]piperazine-1-carbonyl}benzenesulfonamide
• 别名: 4-fluoro-3-({4-[2-(4-morpholinyl)ethyl]-1-piperazinyl}carbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.552302
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1877325
• LogD (pH = 7.4): -0.6143811
• Log P: -0.3327654
• 摩尔折射率: 100.4478 cm^3
• 极化性: 38.927135 Å^3
• 极化表面积: 96.18 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: 6
• 质子供体: 1
• Log P: -1.49
• LOG S: -2.16
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 5