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

• ChemBase编号: 418258
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-2-20-18(23)12-17-19(24)21-9-10-22(17)13-14-7-8-15-5-3-4-6-16(15)11-14/h3-8,11,17H,2,9-10,12-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: UOQCFPIBNPSVFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.379808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08705414
• LogD (pH = 7.4): 1.2458646
• Log P: 1.3278049
• 摩尔折射率: 93.8822 cm^3
• 极化性: 37.630337 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.5
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5