3-{[(2,2-dimethylpropyl)amino]methyl}-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 816972
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCC(C)(C)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCC(C)(C)C)Cc1ccccc1F
• InChI: InChI=1S/C18H27FN2O2/c1-17(2,3)12-20-13-18(23)9-6-10-21(16(18)22)11-14-7-4-5-8-15(14)19/h4-5,7-8,20,23H,6,9-13H2,1-3H3
• InChIKey: NGBBQXQKOYLWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,2-dimethylpropyl)amino]methyl}-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(2,2-dimethylpropyl)amino]methyl}-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[(2,2-dimethylpropyl)amino]methyl}-1-(2-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.459904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7624137
• LogD (pH = 7.4): 0.28707075
• Log P: 2.4186032
• 摩尔折射率: 88.9082 cm^3
• 极化性: 34.70842 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.09
• LOG S: -3.58
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6