N-[4-(2-fluorophenoxy)phenyl]-1-methanesulfonylpiperidine-4-carboxamide

• ChemBase编号: 865469
• 分子式: C19H21FN2O4S
• 平均质量: 392.4444432
• 单一同位素质量: 392.12060638
• SMILES: S(=O)(=O)(N1CCC(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)S(=O)(=O)C)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C19H21FN2O4S/c1-27(24,25)22-12-10-14(11-13-22)19(23)21-15-6-8-16(9-7-15)26-18-5-3-2-4-17(18)20/h2-9,14H,10-13H2,1H3,(H,21,23)
• InChIKey: KUANRCYNKYNXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-methanesulfonylpiperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-methanesulfonylpiperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(methylsulfonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0625043
• LogD (pH = 7.4): 2.0625043
• Log P: 2.0625043
• 摩尔折射率: 100.9767 cm^3
• 极化性: 39.04628 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.84
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4