3-({[(2,3-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 469797
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: C1(=O)C(O)(CNCc2c(c(F)ccc2)F)CCCN1CCc1ccccc1
• Canonical SMILES: Fc1c(CNCC2(O)CCCN(C2=O)CCc2ccccc2)cccc1F
• InChI: InChI=1S/C21H24F2N2O2/c22-18-9-4-8-17(19(18)23)14-24-15-21(27)11-5-12-25(20(21)26)13-10-16-6-2-1-3-7-16/h1-4,6-9,24,27H,5,10-15H2
• InChIKey: ZYPQQTXFEOMNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2,3-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-({[(2,3-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-{[(2,3-difluorobenzyl)amino]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6404286
• LogD (pH = 7.4): 2.3606846
• Log P: 2.9521353
• 摩尔折射率: 100.3499 cm^3
• 极化性: 38.451878 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.35
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7