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

• ChemBase编号: 480108
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1onc(c1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1onc(c1)C)F
• InChI: InChI=1S/C19H24FN3O4/c1-13-8-16(27-22-13)10-21-12-19(25)6-3-7-23(18(19)24)11-14-9-15(26-2)4-5-17(14)20/h4-5,8-9,21,25H,3,6-7,10-12H2,1-2H3
• InChIKey: JAMDKJVSCURNOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.94363874
• LogD (pH = 7.4): 0.55579096
• Log P: 0.7790176
• 摩尔折射率: 97.7527 cm^3
• 极化性: 37.287937 Å^3
• 极化表面积: 87.83 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: 2
• Log P: 0.69
• LOG S: -2.54
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7