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

• ChemBase编号: 743045
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2)CC
• InChI: InChI=1S/C21H27N3O2/c1-3-23(4-2)20(25)14-19-21(26)22-12-13-24(19)15-17-10-7-9-16-8-5-6-11-18(16)17/h5-11,19H,3-4,12-15H2,1-2H3,(H,22,26)
• InChIKey: PSKJYBPNKJHMLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.513242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3235709
• LogD (pH = 7.4): 1.7389491
• Log P: 1.908289
• 摩尔折射率: 103.5275 cm^3
• 极化性: 41.321682 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.09
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6