N-ethyl-N-(2-hydroxyethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 601645
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC)CC
• InChI: InChI=1S/C20H31N3O4/c1-5-22(10-11-24)19(25)12-17-20(26)21-8-9-23(17)13-16-6-7-18(27-4)15(3)14(16)2/h6-7,17,24H,5,8-13H2,1-4H3,(H,21,26)
• InChIKey: FNTJKHRESLEFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxyethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-ethyl-N-(2-hydroxyethyl)-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-ethyl-N-(2-hydroxyethyl)-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.099751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34105593
• LogD (pH = 7.4): 0.6841616
• Log P: 0.7410737
• 摩尔折射率: 105.1666 cm^3
• 极化性: 40.48003 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.51
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8