2-[5-methyl-4-(naphthalen-2-ylmethyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 778950
• 分子式: C23H21N3O
• 平均质量: 355.43234
• 单一同位素质量: 355.16846231
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc2c(cc1)cccc2)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H21N3O/c1-17-14-26(22-9-5-4-8-21(22)13-24)23(27)16-25(17)15-18-10-11-19-6-2-3-7-20(19)12-18/h2-12,17H,14-16H2,1H3
• InChIKey: DYBDMBWBENLYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-4-(naphthalen-2-ylmethyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[5-methyl-4-(naphthalen-2-ylmethyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[5-methyl-4-(2-naphthylmethyl)-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 17.490877
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9961457
• LogD (pH = 7.4): 3.7545395
• Log P: 3.781617
• 摩尔折射率: 106.7001 cm^3
• 极化性: 42.36779 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.46
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3