2-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-5-methyl-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 710208
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc(c(cc1)OC)COC)c1c(C#N)cccc1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CC(=O)N(CC1C)c1ccccc1C#N
• InChI: InChI=1S/C22H25N3O3/c1-16-12-25(20-7-5-4-6-18(20)11-23)22(26)14-24(16)13-17-8-9-21(28-3)19(10-17)15-27-2/h4-10,16H,12-15H2,1-3H3
• InChIKey: XJHIXVIGHWYOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-5-methyl-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-5-methyl-2-oxopiperazin-1-yl)benzonitrile
• 别名: 2-{4-[4-methoxy-3-(methoxymethyl)benzyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.490877
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1944277
• LogD (pH = 7.4): 2.5044365
• Log P: 2.5102456
• 摩尔折射率: 108.2802 cm^3
• 极化性: 41.679707 Å^3
• 极化表面积: 65.8 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: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.29
• 极化表面积: 65.8 Å^2
• 可自由旋转的化学键: 6