methyl 2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-2-methylpropanoate

• ChemBase编号: 728315
• 分子式: C19H27FN2O5
• 平均质量: 382.4264832
• 单一同位素质量: 382.19040019
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC(C(=O)OC)(C)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNC(C(=O)OC)(C)C)F
• InChI: InChI=1S/C19H27FN2O5/c1-18(2,17(24)27-4)21-12-19(25)8-5-9-22(16(19)23)11-13-10-14(26-3)6-7-15(13)20/h6-7,10,21,25H,5,8-9,11-12H2,1-4H3
• InChIKey: XLFMLZGBXQBDRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-2-methylpropanoate
• IUPAC传统名: methyl 2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-2-methylpropanoate
• 别名: methyl N-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-2-methylalaninate

理论计算性质

JChem

• Acid pKa: 12.448297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8405195
• LogD (pH = 7.4): 1.2550842
• Log P: 1.2640353
• 摩尔折射率: 97.29 cm^3
• 极化性: 38.08339 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.23
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8