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

• ChemBase编号: 422879
• 分子式: C18H24F2N4O3
• 平均质量: 382.4049664
• 单一同位素质量: 382.18164709
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N4O3/c19-14-3-2-13(10-15(14)20)11-24-7-1-4-18(27,16(24)25)12-21-5-8-23-9-6-22-17(23)26/h2-3,10,21,27H,1,4-9,11-12H2,(H,22,26)
• InChIKey: LRIUKEPCWXFJPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.430205
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9556653
• LogD (pH = 7.4): -1.3104053
• Log P: -0.09685453
• 摩尔折射率: 94.877 cm^3
• 极化性: 36.16099 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.04
• LOG S: -3.26
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 7