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

• ChemBase编号: 464416
• 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)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C20H27N5O2/c1-3-24(15-18-21-9-11-23(18)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: DNOSKPLCVLIMBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.172279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1828446
• LogD (pH = 7.4): 0.387966
• Log P: 0.46484983
• 摩尔折射率: 104.1198 cm^3
• 极化性: 40.12687 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: -0.43
• LOG S: -2.84
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7