1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 727670
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(CC(=C)C)C)O
• Canonical SMILES: CC(=C)CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H25FN2O2/c1-14(2)11-20(3)13-18(23)9-4-10-21(17(18)22)12-15-5-7-16(19)8-6-15/h5-8,23H,1,4,9-13H2,2-3H3
• InChIKey: ZSMMQNDDJHZUHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-{[methyl(2-methyl-2-propen-1-yl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.98858136
• LogD (pH = 7.4): 0.652129
• Log P: 2.153958
• 摩尔折射率: 89.5053 cm^3
• 极化性: 34.464546 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.06
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6