3-[(tert-butylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 696324
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC(C)(C)C)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC(C)(C)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H24F2N2O2/c1-16(2,3)20-11-17(23)7-4-8-21(15(17)22)10-12-5-6-13(18)14(19)9-12/h5-6,9,20,23H,4,7-8,10-11H2,1-3H3
• InChIKey: YMAXCRPFEMJCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(tert-butylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(tert-butylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(tert-butylamino)methyl]-1-(3,4-difluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.45731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1758829
• LogD (pH = 7.4): -0.05994948
• Log P: 1.9929607
• 摩尔折射率: 84.7879 cm^3
• 极化性: 32.585415 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.34
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5