1-[(3,4-difluorophenyl)methyl]-3-({[(3-fluorophenyl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 669664
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H21F3N2O2/c21-16-4-1-3-14(9-16)11-24-13-20(27)7-2-8-25(19(20)26)12-15-5-6-17(22)18(23)10-15/h1,3-6,9-10,24,27H,2,7-8,11-13H2
• InChIKey: CIFHMLAETXRYAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.016464187
• LogD (pH = 7.4): 1.6961765
• Log P: 2.8061762
• 摩尔折射率: 95.8113 cm^3
• 极化性: 36.353897 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: 3.36
• LOG S: -4.67
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6