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

• ChemBase编号: 842768
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1OC)C)CC
• InChI: InChI=1S/C21H34N4O3/c1-5-24(6-2)14-13-23(3)20(26)15-18-21(27)22-11-12-25(18)16-17-9-7-8-10-19(17)28-4/h7-10,18H,5-6,11-16H2,1-4H3,(H,22,27)
• InChIKey: MNOZVSAUENUQEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.082991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1169071
• LogD (pH = 7.4): -0.86164343
• Log P: 0.7797854
• 摩尔折射率: 111.5596 cm^3
• 极化性: 43.3668 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: 1.05
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6