N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide

• ChemBase编号: 767923
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: n1c(cc(o1)CCC(=O)NC1CN(Cc2c(F)cccc2)CCC1)O
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCc1onc(c1)O
• InChI: InChI=1S/C18H22FN3O3/c19-16-6-2-1-4-13(16)11-22-9-3-5-14(12-22)20-17(23)8-7-15-10-18(24)21-25-15/h1-2,4,6,10,14H,3,5,7-9,11-12H2,(H,20,23)(H,21,24)
• InChIKey: RSLWNHRLBGYMIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propanamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-(3-hydroxy-5-isoxazolyl)propanamide

理论计算性质

JChem

• Acid pKa: 5.9485235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.712436
• LogD (pH = 7.4): 0.97823507
• Log P: 1.109018
• 摩尔折射率: 92.5127 cm^3
• 极化性: 34.80407 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.79
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6