3-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 367506
• 分子式: C20H20F2N4O3
• 平均质量: 402.3946064
• 单一同位素质量: 402.15034696
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1cc2c(non2)cc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1ccc2c(c1)non2)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H20F2N4O3/c21-15-4-1-3-14(18(15)22)11-26-8-2-7-20(28,19(26)27)12-23-10-13-5-6-16-17(9-13)25-29-24-16/h1,3-6,9,23,28H,2,7-8,10-12H2
• InChIKey: YFJXEMCJAVDJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[(2,1,3-benzoxadiazol-5-ylmethyl)amino]methyl}-1-(2,3-difluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8126939
• LogD (pH = 7.4): 0.85030663
• Log P: 2.0134969
• 摩尔折射率: 101.6717 cm^3
• 极化性: 39.312294 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.67
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6