1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(3-hydroxy-2,2-dimethylpropyl)amino]methyl}piperidin-2-one

• ChemBase编号: 824811
• 分子式: C18H26F2N2O3
• 平均质量: 356.4074464
• 单一同位素质量: 356.19114914
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCC(CO)(C)C
• Canonical SMILES: OCC(CNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)(C)C
• InChI: InChI=1S/C18H26F2N2O3/c1-17(2,12-23)10-21-11-18(25)6-3-7-22(16(18)24)9-13-4-5-14(19)15(20)8-13/h4-5,8,21,23,25H,3,6-7,9-12H2,1-2H3
• InChIKey: VSHMVEIASQTORF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(3-hydroxy-2,2-dimethylpropyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(3-hydroxy-2,2-dimethylpropyl)amino]methyl}piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-{[(3-hydroxy-2,2-dimethylpropyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.452676
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.811241
• LogD (pH = 7.4): -0.4399705
• Log P: 1.2805339
• 摩尔折射率: 90.8993 cm^3
• 极化性: 35.081554 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 0.57
• LOG S: -2.29
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7