2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 771879
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)Cc1nccn1C
• InChI: InChI=1S/C20H33N5O3/c1-23-9-7-21-18(23)15-25(11-12-26)19(27)13-17-20(28)22-8-10-24(17)14-16-5-3-2-4-6-16/h7,9,16-17,26H,2-6,8,10-15H2,1H3,(H,22,28)
• InChIKey: GZDIXNMDBHBXIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.181328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.812672
• LogD (pH = 7.4): -0.6803401
• Log P: -0.19225
• 摩尔折射率: 106.7959 cm^3
• 极化性: 41.502808 Å^3
• 极化表面积: 90.7 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: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.35
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 8