N-(1H-imidazol-2-ylmethyl)-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 354695
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(C1N(Cc2cc(OC)ccc2)CCNC1=O)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C19H25N5O3/c1-23(13-17-20-6-7-21-17)18(25)11-16-19(26)22-8-9-24(16)12-14-4-3-5-15(10-14)27-2/h3-7,10,16H,8-9,11-13H2,1-2H3,(H,20,21)(H,22,26)
• InChIKey: UQDOACGZYQCNPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-(1H-imidazol-2-ylmethyl)-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.587203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7102091
• LogD (pH = 7.4): -0.32667154
• Log P: -0.27330548
• 摩尔折射率: 100.9377 cm^3
• 极化性: 39.059517 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: -1.29
• LOG S: -2.12
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 7