N,N-diethyl-2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 847879
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1OC)CC
• InChI: InChI=1S/C18H27N3O3/c1-4-20(5-2)17(22)12-15-18(23)19-10-11-21(15)13-14-8-6-7-9-16(14)24-3/h6-9,15H,4-5,10-13H2,1-3H3,(H,19,23)
• InChIKey: UZYPZIGTILQKHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.116906375
• LogD (pH = 7.4): 0.7428751
• Log P: 0.7611409
• 摩尔折射率: 93.5405 cm^3
• 极化性: 36.31881 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -0.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4