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

• ChemBase编号: 759293
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(CNC(c1ccccc1)(C)C)O
• Canonical SMILES: Fc1c(cccc1F)CN1CCCC(C1=O)(O)CNC(c1ccccc1)(C)C
• InChI: InChI=1S/C22H26F2N2O2/c1-21(2,17-9-4-3-5-10-17)25-15-22(28)12-7-13-26(20(22)27)14-16-8-6-11-18(23)19(16)24/h3-6,8-11,25,28H,7,12-15H2,1-2H3
• InChIKey: XPZKHTIRNRQHNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450616
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35621276
• LogD (pH = 7.4): 1.8745214
• Log P: 3.3606257
• 摩尔折射率: 104.6519 cm^3
• 极化性: 40.28386 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: 3.04
• LOG S: -4.63
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6