1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 587743
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1nocc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1nocc1
• InChI: InChI=1S/C17H20FN3O3/c18-14-4-2-13(3-5-14)11-21-8-1-7-17(23,16(21)22)12-19-10-15-6-9-24-20-15/h2-6,9,19,23H,1,7-8,10-12H2
• InChIKey: YTEKTEXRFBUHRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[(1,2-oxazol-3-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[(3-isoxazolylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.44946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6014591
• LogD (pH = 7.4): 0.8016133
• Log P: 0.9667895
• 摩尔折射率: 86.2983 cm^3
• 极化性: 32.987823 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: 1.12
• LOG S: -2.76
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6