N-[2-(4-methoxyphenyl)ethyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 833057
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(cc1)OC)Cc1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C23H29N3O3/c1-17-5-3-4-6-19(17)16-26-14-13-25-23(28)21(26)15-22(27)24-12-11-18-7-9-20(29-2)10-8-18/h3-10,21H,11-16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: IJGQQJUDBCILNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.227095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9840655
• LogD (pH = 7.4): 2.2425005
• Log P: 2.3504047
• 摩尔折射率: 113.5554 cm^3
• 极化性: 43.989212 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -2.06
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7