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

• ChemBase编号: 539689
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: C1(=O)C(O)(CNCc2c(c(F)ccc2)F)CCCN1CCCc1ccccc1
• Canonical SMILES: Fc1c(CNCC2(O)CCCN(C2=O)CCCc2ccccc2)cccc1F
• InChI: InChI=1S/C22H26F2N2O2/c23-19-11-4-10-18(20(19)24)15-25-16-22(28)12-6-14-26(21(22)27)13-5-9-17-7-2-1-3-8-17/h1-4,7-8,10-11,25,28H,5-6,9,12-16H2
• InChIKey: PGQYBSIDRAQLLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451248
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0849972
• LogD (pH = 7.4): 2.8052533
• Log P: 3.396704
• 摩尔折射率: 104.9509 cm^3
• 极化性: 40.286896 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8