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

• ChemBase编号: 334280
• 分子式: C23H28FN3O4
• 平均质量: 429.4845232
• 单一同位素质量: 429.20638461
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(Cc1cccc(c1)OC)C
• InChI: InChI=1S/C23H28FN3O4/c1-26(14-16-5-4-6-18(11-16)30-2)22(28)13-21-23(29)25-9-10-27(21)15-17-7-8-19(31-3)12-20(17)24/h4-8,11-12,21H,9-10,13-15H2,1-3H3,(H,25,29)
• InChIKey: RKYDIOAOCXOZKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.139527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4979557
• LogD (pH = 7.4): 1.7525824
• Log P: 1.7570288
• 摩尔折射率: 115.3355 cm^3
• 极化性: 44.42817 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 3.13
• LOG S: -0.9
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6