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

• ChemBase编号: 453334
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC(c1ccccc1)(C)C)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC(c1ccccc1)(C)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H26F2N2O2/c1-21(2,17-7-4-3-5-8-17)25-15-22(28)11-6-12-26(20(22)27)14-16-9-10-18(23)19(24)13-16/h3-5,7-10,13,25,28H,6,11-12,14-15H2,1-2H3
• InChIKey: QIPSOTUZGANKNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450645
• 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: 40.284004 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