2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 767712
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-3-24-11-9-21-18(24)15-23(2)19(26)13-17-20(27)22-10-12-25(17)14-16-7-5-4-6-8-16/h4-9,11,17H,3,10,12-15H2,1-2H3,(H,22,27)
• InChIKey: JBCUFEPKUFRHMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide
• 别名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.042743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2416551
• LogD (pH = 7.4): 0.37803108
• Log P: 0.46484983
• 摩尔折射率: 104.1198 cm^3
• 极化性: 40.126648 Å^3
• 极化表面积: 70.47 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: 1.38
• LOG S: -3.07
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7