2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-propylacetamide

• ChemBase编号: 350456
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1OCC)C
• InChI: InChI=1S/C19H29N3O3/c1-4-11-21(3)18(23)13-16-19(24)20-10-12-22(16)14-15-8-6-7-9-17(15)25-5-2/h6-9,16H,4-5,10-14H2,1-3H3,(H,20,24)
• InChIKey: FMOBSDQDNDCITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-propylacetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-propylacetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 14.254888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64139706
• LogD (pH = 7.4): 1.2655026
• Log P: 1.2836633
• 摩尔折射率: 98.0645 cm^3
• 极化性: 38.158184 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.75
• LOG S: -2.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8