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

• ChemBase编号: 505165
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C20H25N3O2/c1-3-22(2)19(24)13-18-20(25)21-11-12-23(18)14-16-9-6-8-15-7-4-5-10-17(15)16/h4-10,18H,3,11-14H2,1-2H3,(H,21,25)
• InChIKey: DVWQBFAYIPUFEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09306765
• LogD (pH = 7.4): 1.3611026
• Log P: 1.551481
• 摩尔折射率: 98.7789 cm^3
• 极化性: 39.47631 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.99
• LOG S: -0.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4