N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 780379
• 分子式: C17H22FN3O3S
• 平均质量: 367.4382832
• 单一同位素质量: 367.1365908
• SMILES: S(=O)(=O)(c1c(onc1C)C)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H22FN3O3S/c1-12-17(13(2)24-19-12)25(22,23)20-15-7-5-9-21(11-15)10-14-6-3-4-8-16(14)18/h3-4,6,8,15,20H,5,7,9-11H2,1-2H3
• InChIKey: XHIAACHDHYJFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3,5-dimethyl-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.348755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0482497
• LogD (pH = 7.4): 1.7805535
• Log P: 1.8498137
• 摩尔折射率: 94.3551 cm^3
• 极化性: 36.300026 Å^3
• 极化表面积: 75.44 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.52
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4