4-[4-(4-fluorophenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 480827
• 分子式: C15H21FN2O4S
• 平均质量: 344.4016432
• 单一同位素质量: 344.12060638
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H21FN2O4S/c16-12-3-5-13(6-4-12)22-14-7-9-18(10-8-14)15(19)2-1-11-23(17,20)21/h3-6,14H,1-2,7-11H2,(H2,17,20,21)
• InChIKey: AFIRPTWSPXLLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[4-(4-fluorophenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[4-(4-fluorophenoxy)-1-piperidinyl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.055919204
• LogD (pH = 7.4): 0.055900373
• Log P: 0.055919617
• 摩尔折射率: 83.5459 cm^3
• 极化性: 33.155907 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.62
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 6