2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3-fluorophenyl)ethyl]acetamide

• ChemBase编号: 823335
• 分子式: C23H28FN3O4
• 平均质量: 429.4845232
• 单一同位素质量: 429.20638461
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(F)ccc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C23H28FN3O4/c1-30-20-8-4-6-17(22(20)31-2)15-27-12-11-26-23(29)19(27)14-21(28)25-10-9-16-5-3-7-18(24)13-16/h3-8,13,19H,9-12,14-15H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: LNZRHLGMYZBOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(3-fluorophenyl)ethyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(3-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.5215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4081128
• LogD (pH = 7.4): 1.8133774
• Log P: 1.8220139
• 摩尔折射率: 115.1938 cm^3
• 极化性: 44.432262 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -2.01
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7