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

• ChemBase编号: 424433
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1c(OC)cccc1
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C16H23N3O3/c1-3-17-15(20)10-13-16(21)18-8-9-19(13)11-12-6-4-5-7-14(12)22-2/h4-7,13H,3,8-11H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: OHDNILVKDBUVEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4715
• LogD (pH = 7.4): 0.16196397
• Log P: 0.18065688
• 摩尔折射率: 83.8952 cm^3
• 极化性: 32.64194 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.53
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6