1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 714540
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(Cc1oncc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)Cc1ccno1
• InChI: InChI=1S/C18H22FN3O3/c1-21(12-16-7-9-20-25-16)13-18(24)8-2-10-22(17(18)23)11-14-3-5-15(19)6-4-14/h3-7,9,24H,2,8,10-13H2,1H3
• InChIKey: JKUAREGCSZMQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[(5-isoxazolylmethyl)(methyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.073098
• LogD (pH = 7.4): 0.6539105
• Log P: 1.1883667
• 摩尔折射率: 91.9927 cm^3
• 极化性: 34.81752 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 1.66
• LOG S: -1.97
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6