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

• ChemBase编号: 401460
• 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)NCc1c(ccc(c1)OC)OC)Cc1c(F)cccc1
• Canonical SMILES: COc1ccc(c(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1F)OC
• InChI: InChI=1S/C22H26FN3O4/c1-29-17-7-8-20(30-2)16(11-17)13-25-21(27)12-19-22(28)24-9-10-26(19)14-15-5-3-4-6-18(15)23/h3-8,11,19H,9-10,12-14H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: VPULGWVLQUBPRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.062755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1407202
• LogD (pH = 7.4): 1.5253723
• Log P: 1.5333527
• 摩尔折射率: 110.4388 cm^3
• 极化性: 42.593388 Å^3
• 极化表面积: 79.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -1.94
• 极化表面积: 79.9 Å^2