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

• ChemBase编号: 790225
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCc1ncc[nH]1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ncc[nH]1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H20F2N4O2/c18-13-3-2-12(8-14(13)19)10-23-7-1-4-17(25,16(23)24)11-20-9-15-21-5-6-22-15/h2-3,5-6,8,20,25H,1,4,7,9-11H2,(H,21,22)
• InChIKey: LGGZWOQRKSJCRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2267685
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8472346
• LogD (pH = 7.4): 0.44452798
• Log P: 0.61817056
• 摩尔折射率: 87.8767 cm^3
• 极化性: 33.526855 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 1.05
• LOG S: -3.18
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6