2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-fluoro-4-methylphenyl)methyl]acetamide

• ChemBase编号: 471205
• 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)NCc1cc(c(cc1)C)F)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCNC(=O)C1CC(=O)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C23H28FN3O4/c1-15-4-5-16(10-20(15)24)13-26-22(28)12-21-23(29)25-6-7-27(21)14-17-8-18(30-2)11-19(9-17)31-3/h4-5,8-11,21H,6-7,12-14H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: WEQHTHZQNYZYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-fluoro-4-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.288384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5521742
• LogD (pH = 7.4): 2.0352983
• Log P: 2.0467741
• 摩尔折射率: 115.48 cm^3
• 极化性: 44.355133 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.47
• LOG S: -2.44
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6