methyl 2-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate

• ChemBase编号: 517090
• 分子式: C18H24FN3O5
• 平均质量: 381.3986632
• 单一同位素质量: 381.1699991
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)C
• InChI: InChI=1S/C18H24FN3O5/c1-21(11-17(24)27-3)16(23)9-15-18(25)20-6-7-22(15)10-12-4-5-13(26-2)8-14(12)19/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,20,25)
• InChIKey: WJPPLKGDPLBKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate
• IUPAC传统名: methyl 2-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate
• 别名: methyl N-{[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 13.1387825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45440102
• LogD (pH = 7.4): -0.19055852
• Log P: -0.18589571
• 摩尔折射率: 95.1134 cm^3
• 极化性: 36.87849 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 1.93
• LOG S: -0.6
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6