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

• ChemBase编号: 518278
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1c(ncc1)C)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCCn1ccnc1C
• InChI: InChI=1S/C20H33N5O2/c1-16-21-9-12-24(16)11-5-8-22-19(26)14-18-20(27)23-10-13-25(18)15-17-6-3-2-4-7-17/h9,12,17-18H,2-8,10-11,13-15H2,1H3,(H,22,26)(H,23,27)
• InChIKey: RZVCZJVLNUAFON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.313176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7704918
• LogD (pH = 7.4): -0.2866041
• Log P: 0.46128172
• 摩尔折射率: 105.0624 cm^3
• 极化性: 40.866695 Å^3
• 极化表面积: 79.26 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: 2.48
• LOG S: -2.9
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8