N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 403821
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(CCn1cncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCn1cncc1)C)CCc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-23(13-14-24-11-8-21-16-24)19(26)15-18-20(27)22-9-12-25(18)10-7-17-5-3-2-4-6-17/h2-6,8,11,16,18H,7,9-10,12-15H2,1H3,(H,22,27)
• InChIKey: UUXPVPSIPSXDRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1854725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5549848
• LogD (pH = 7.4): 0.2114257
• Log P: 0.40078437
• 摩尔折射率: 104.2756 cm^3
• 极化性: 40.13474 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.93
• LOG S: -1.56
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8