1-ethyl-4-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one

• ChemBase编号: 399353
• 分子式: C20H28FN3O4
• 平均质量: 393.4524232
• 单一同位素质量: 393.20638461
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CC(=O)N(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1=O)CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C20H28FN3O4/c1-3-23-10-9-22(13-18(23)25)14-20(27)7-4-8-24(19(20)26)12-15-11-16(28-2)5-6-17(15)21/h5-6,11,27H,3-4,7-10,12-14H2,1-2H3
• InChIKey: SALLNGIZPBYMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• IUPAC传统名: 1-ethyl-4-({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• 别名: 1-ethyl-4-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.440188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9125693
• LogD (pH = 7.4): 0.2439217
• Log P: 0.3253516
• 摩尔折射率: 103.0036 cm^3
• 极化性: 39.62249 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.07
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6