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

• ChemBase编号: 760717
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCc1nocc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1nocc1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H19F2N3O3/c18-14-3-2-12(8-15(14)19)10-22-6-1-5-17(24,16(22)23)11-20-9-13-4-7-25-21-13/h2-4,7-8,20,24H,1,5-6,9-11H2
• InChIKey: JOXRKGLRSZZVMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45875716
• LogD (pH = 7.4): 0.9443152
• Log P: 1.1094915
• 摩尔折射率: 86.5147 cm^3
• 极化性: 32.748714 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.1
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6