N-ethyl-N-(2-hydroxyethyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 478447
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)CC
• InChI: InChI=1S/C21H27N3O3/c1-2-23(12-13-25)20(26)14-19-21(27)22-10-11-24(19)15-17-8-5-7-16-6-3-4-9-18(16)17/h3-9,19,25H,2,10-15H2,1H3,(H,22,27)
• InChIKey: MTLFGVHDQBFAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxyethyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-ethyl-N-(2-hydroxyethyl)-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-ethyl-N-(2-hydroxyethyl)-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.374806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7233385
• LogD (pH = 7.4): 0.69203675
• Log P: 0.86137897
• 摩尔折射率: 105.0712 cm^3
• 极化性: 41.921223 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7