2-(1,4-dimethylpiperazin-2-yl)-N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 733757
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(CC1N(CCN(C1)C)C)N(Cc1c(OCC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1CN(C)CCN1C)Cc1ccccc1OCC
• InChI: InChI=1S/C20H31N3O2/c1-5-11-23(15-17-9-7-8-10-19(17)25-6-2)20(24)14-18-16-21(3)12-13-22(18)4/h5,7-10,18H,1,6,11-16H2,2-4H3
• InChIKey: FNOROEFVXINHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-N-[(2-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-(1,4-dimethylpiperazin-2-yl)-N-(2-ethoxybenzyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80234045
• LogD (pH = 7.4): 0.94266784
• Log P: 2.1073213
• 摩尔折射率: 103.0951 cm^3
• 极化性: 40.083 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 1.78
• LOG S: -3.24
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8