2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide

• ChemBase编号: 739838
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)C
• InChI: InChI=1S/C22H33N3O3/c1-24(16-18-10-6-7-11-20(18)28-2)21(26)14-19-22(27)23-12-13-25(19)15-17-8-4-3-5-9-17/h6-7,10-11,17,19H,3-5,8-9,12-16H2,1-2H3,(H,23,27)
• InChIKey: WEEQEWYKHMDOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(2-methoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.117934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07049645
• LogD (pH = 7.4): 1.6490811
• Log P: 2.1618083
• 摩尔折射率: 109.7883 cm^3
• 极化性: 42.9527 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7