2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 567147
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(OC)cccc1)CC1CCCCC1
• Canonical SMILES: COc1ccccc1CCNC(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-28-20-10-6-5-9-18(20)11-12-23-21(26)15-19-22(27)24-13-14-25(19)16-17-7-3-2-4-8-17/h5-6,9-10,17,19H,2-4,7-8,11-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: BIKSAIXFFPTZKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.103774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.007899397
• LogD (pH = 7.4): 1.723875
• Log P: 2.2267933
• 摩尔折射率: 109.6466 cm^3
• 极化性: 42.954662 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.83
• LOG S: -2.62
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7