3-({[(2,5-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 859112
• 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(ccc(c2)F)F)CCCN1CCCc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1)F
• InChI: InChI=1S/C22H26F2N2O2/c23-19-9-10-20(24)18(14-19)15-25-16-22(28)11-5-13-26(21(22)27)12-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-10,14,25,28H,4-5,8,11-13,15-16H2
• InChIKey: OKXYVFLUAXJXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2,5-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-({[(2,5-difluorophenyl)methyl]amino}methyl)-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-{[(2,5-difluorobenzyl)amino]methyl}-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0995424
• LogD (pH = 7.4): 2.8174582
• Log P: 3.396704
• 摩尔折射率: 104.9509 cm^3
• 极化性: 40.289436 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: 3.42
• LOG S: -4.95
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8