ethyl 4-{[3-(pyridin-2-yl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 466890
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1cc(c2ncccc2)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C19H22N4O3/c1-2-26-19(25)23-12-10-22(11-13-23)18(24)21-16-7-5-6-15(14-16)17-8-3-4-9-20-17/h3-9,14H,2,10-13H2,1H3,(H,21,24)
• InChIKey: QMYOMQFWPYVPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(pyridin-2-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(pyridin-2-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[(3-pyridin-2-ylphenyl)amino]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.188319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.160666
• LogD (pH = 7.4): 2.1898918
• Log P: 2.190279
• 摩尔折射率: 98.6919 cm^3
• 极化性: 38.611546 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.85
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4