1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 832354
• 分子式: C22H33F2N3O2
• 平均质量: 409.5131264
• 单一同位素质量: 409.25408375
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(CNC1CC(NC(C1)(C)C)(C)C)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CC(C)(C)NC(C1)(C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H33F2N3O2/c1-20(2)11-16(12-21(3,4)26-20)25-14-22(29)9-6-10-27(19(22)28)13-15-7-5-8-17(23)18(15)24/h5,7-8,16,25-26,29H,6,9-14H2,1-4H3
• InChIKey: KBCSVIGIVWJKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-{[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-{[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.471752
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.5850859
• LogD (pH = 7.4): -1.5720705
• Log P: 1.8153659
• 摩尔折射率: 109.2527 cm^3
• 极化性: 42.55709 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.55
• LOG S: -4.36
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5