3-{[(2,2-dimethylpropyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 586268
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC(C)(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCC(C)(C)C)F
• InChI: InChI=1S/C19H29FN2O3/c1-18(2,3)12-21-13-19(24)8-5-9-22(17(19)23)11-14-10-15(25-4)6-7-16(14)20/h6-7,10,21,24H,5,8-9,11-13H2,1-4H3
• InChIKey: ONCFRZRSGQRZCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,2-dimethylpropyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(2,2-dimethylpropyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[(2,2-dimethylpropyl)amino]methyl}-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.459904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.92008495
• LogD (pH = 7.4): 0.1293995
• Log P: 2.2609317
• 摩尔折射率: 95.3714 cm^3
• 极化性: 37.24125 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.54
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7