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

• ChemBase编号: 780237
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1ccc(CCc2ncccc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-2-28-21(27)25-15-13-24(14-16-25)20(26)23-19-10-7-17(8-11-19)6-9-18-5-3-4-12-22-18/h3-5,7-8,10-12H,2,6,9,13-16H2,1H3,(H,23,26)
• InChIKey: RZVBDLJKNRNNRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2399495
• LogD (pH = 7.4): 2.5611115
• Log P: 2.567482
• 摩尔折射率: 107.8421 cm^3
• 极化性: 40.79855 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.24
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6