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

• ChemBase编号: 515704
• 分子式: C22H34FN3O2
• 平均质量: 391.5226632
• 单一同位素质量: 391.26350556
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(CNC1CC(NC(C1)(C)C)(C)C)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C22H34FN3O2/c1-20(2)12-18(13-21(3,4)25-20)24-15-22(28)10-5-11-26(19(22)27)14-16-6-8-17(23)9-7-16/h6-9,18,24-25,28H,5,10-15H2,1-4H3
• InChIKey: YSFDBUMIUZDRGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.47178
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7277877
• LogD (pH = 7.4): -1.7147725
• Log P: 1.6726723
• 摩尔折射率: 109.0363 cm^3
• 极化性: 42.867805 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: 2.59
• LOG S: -4.27
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5