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

• ChemBase编号: 519501
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(Cc1oncc1)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN(Cc1ccno1)C)F
• InChI: InChI=1S/C19H24FN3O4/c1-22(12-16-6-8-21-27-16)13-19(25)7-3-9-23(18(19)24)11-14-10-15(26-2)4-5-17(14)20/h4-6,8,10,25H,3,7,9,11-13H2,1-2H3
• InChIKey: OUKZFEMTGHUMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4411125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2307692
• LogD (pH = 7.4): 0.49623924
• Log P: 1.0306954
• 摩尔折射率: 98.4559 cm^3
• 极化性: 37.36392 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.54
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7