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

• ChemBase编号: 667849
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(OC)ccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C23H29N3O4/c1-29-19-8-5-6-17(14-19)10-11-24-22(27)15-20-23(28)25-12-13-26(20)16-18-7-3-4-9-21(18)30-2/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: OKANJVYKYLIBGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.679312
• 摩尔折射率: 114.9774 cm^3
• 极化性: 44.74476 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.967042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.027155
• LogD (pH = 7.4): 1.6606183

Provided by Chembridge

• Log P: 2.83
• LOG S: -1.75
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2