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

• ChemBase编号: 659355
• 分子式: C19H29FN2O4
• 平均质量: 368.4429632
• 单一同位素质量: 368.21113564
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC(CO)(C)C
• Canonical SMILES: OCC(CNCC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)(C)C
• InChI: InChI=1S/C19H29FN2O4/c1-18(2,13-23)11-21-12-19(25)7-4-8-22(17(19)24)10-14-9-15(26-3)5-6-16(14)20/h5-6,9,21,23,25H,4,7-8,10-13H2,1-3H3
• InChIKey: HSYJLGOQOOOLKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452646
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1116142
• LogD (pH = 7.4): -0.7403437
• Log P: 0.9801607
• 摩尔折射率: 97.1461 cm^3
• 极化性: 37.89231 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.6
• LOG S: -2.4
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8