ethyl 2-[4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}amino)phenyl]acetate

• ChemBase编号: 341733
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H27N5O3/c1-3-28-19(26)14-16-4-6-17(7-5-16)22-20(27)25-12-10-24(11-13-25)15-18-21-8-9-23(18)2/h4-9H,3,10-15H2,1-2H3,(H,22,27)
• InChIKey: HNEXIXSYMMJZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}amino)phenyl]acetate
• IUPAC传统名: ethyl 2-(4-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonylamino}phenyl)acetate
• 别名: ethyl {4-[({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}carbonyl)amino]phenyl}acetate

理论计算性质

JChem

• Acid pKa: 13.393767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6082075
• LogD (pH = 7.4): 1.1939977
• Log P: 1.2151783
• 摩尔折射率: 108.0576 cm^3
• 极化性: 40.820015 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.21
• LOG S: -3.04
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7