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

• ChemBase编号: 561096
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNCC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN3O3/c1-13-9-15(21-25-13)10-20-12-18(24)7-4-8-22(17(18)23)11-14-5-2-3-6-16(14)19/h2-3,5-6,9,20,24H,4,7-8,10-12H2,1H3
• InChIKey: RKHWBVYARBQPHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42843747
• LogD (pH = 7.4): 0.99217284
• Log P: 1.1663508
• 摩尔折射率: 91.448 cm^3
• 极化性: 34.743156 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: 1.39
• LOG S: -3.21
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6