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

• ChemBase编号: 685194
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(O)CCCCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H31N3O4/c1-28-18-8-4-3-7-16(18)14-24-12-11-22-20(26)17(24)13-19(25)23-15-21(27)9-5-2-6-10-21/h3-4,7-8,17,27H,2,5-6,9-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: QWCUBLCWRMRTLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.896748
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.20462978
• LogD (pH = 7.4): 0.8380934
• Log P: 0.85678613
• 摩尔折射率: 106.3427 cm^3
• 极化性: 41.745697 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: 2.51
• LOG S: -1.26
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6