4-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 841641
• 分子式: C16H23FN2O4S
• 平均质量: 358.4282232
• 单一同位素质量: 358.13625645
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H23FN2O4S/c17-14-5-7-15(8-6-14)23-12-13-3-1-9-19(11-13)16(20)4-2-10-24(18,21)22/h5-8,13H,1-4,9-12H2,(H2,18,21,22)
• InChIKey: AHFYAZXMGCSGGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-{3-[(4-fluorophenoxy)methyl]-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): 0.55807656
• LogD (pH = 7.4): 0.55805784
• Log P: 0.5580771
• 摩尔折射率: 88.2651 cm^3
• 极化性: 34.98102 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.02
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 7