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

• ChemBase编号: 347167
• 分子式: C22H26FN3O4
• 平均质量: 415.4579432
• 单一同位素质量: 415.19073455
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(F)cc1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)CN1CCNC(=O)C1CC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O4/c1-29-19-5-3-4-16(21(19)30-2)14-26-11-10-24-22(28)18(26)12-20(27)25-13-15-6-8-17(23)9-7-15/h3-9,18H,10-14H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: RHDUVEPRSLBFKO-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-[(4-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-fluorophenyl)methyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(4-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.477975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1082277
• LogD (pH = 7.4): 1.5243514
• Log P: 1.5333527
• 摩尔折射率: 110.4388 cm^3
• 极化性: 42.59591 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: 2.62
• LOG S: -1.58
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6