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

• ChemBase编号: 490360
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C1(C(=O)NCCN1C)CC(=O)NCCc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-22-11-10-21-19(24)17(22)13-18(23)20-9-8-14-6-7-15-4-2-3-5-16(15)12-14/h2-7,12,17H,8-11,13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: BXBBKSWDAUTFEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.269184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16992554
• LogD (pH = 7.4): 1.2017187
• Log P: 1.2596581
• 摩尔折射率: 93.8886 cm^3
• 极化性: 37.632233 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: 2.51
• LOG S: -1.85
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5