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

• ChemBase编号: 537967
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: C1(=O)C(O)(CNCc2cc(c(cc2)F)F)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H26F2N2O2/c23-19-10-9-18(14-20(19)24)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: BBZKUTMDLGWMAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7114867
• LogD (pH = 7.4): 2.4245546
• Log P: 3.396704
• 摩尔折射率: 104.9509 cm^3
• 极化性: 40.28704 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