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

• ChemBase编号: 643864
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C(=O)CN(C(C1)C)CC1CCCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)CC1CCCC1
• InChI: InChI=1S/C18H23N3O/c1-14-11-21(17-9-5-4-8-16(17)10-19)18(22)13-20(14)12-15-6-2-3-7-15/h4-5,8-9,14-15H,2-3,6-7,11-13H2,1H3
• InChIKey: KQPKSKHXXVRPQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.500029
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2851672
• LogD (pH = 7.4): 2.6080172
• Log P: 2.7373817
• 摩尔折射率: 86.7813 cm^3
• 极化性: 33.6832 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: 3.2
• LOG S: -4.37
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3