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

• ChemBase编号: 666150
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N(CC)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C)CC
• InChI: InChI=1S/C19H29N3O2/c1-4-11-21(5-2)18(23)13-17-19(24)20-10-12-22(17)14-16-9-7-6-8-15(16)3/h6-9,17H,4-5,10-14H2,1-3H3,(H,20,24)
• InChIKey: RWMBNWGHTUWMOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.40267 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.523692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6371178
• LogD (pH = 7.4): 1.8576468
• Log P: 1.9547559
• 摩尔折射率: 96.6425 cm^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.73