1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(2-methylpropyl)amino]methyl}piperidin-2-one

• ChemBase编号: 600700
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCC(C)C
• Canonical SMILES: CC(CNCC1(O)CCCN(C1=O)Cc1ccccc1F)C
• InChI: InChI=1S/C17H25FN2O2/c1-13(2)10-19-12-17(22)8-5-9-20(16(17)21)11-14-6-3-4-7-15(14)18/h3-4,6-7,13,19,22H,5,8-12H2,1-2H3
• InChIKey: DMIXZZIMKNVFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(2-methylpropyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[(2-methylpropyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-3-hydroxy-3-[(isobutylamino)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.461894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.150108
• LogD (pH = 7.4): -0.16381694
• Log P: 2.0406022
• 摩尔折射率: 84.5101 cm^3
• 极化性: 32.871 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.25
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5