ethyl 4-{[3-(3-chlorophenyl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 472189
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1cc(c2cc(Cl)ccc2)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClN3O3/c1-2-27-20(26)24-11-9-23(10-12-24)19(25)22-18-8-4-6-16(14-18)15-5-3-7-17(21)13-15/h3-8,13-14H,2,9-12H2,1H3,(H,22,25)
• InChIKey: OHSRILPBUPZTBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.264455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6261458
• LogD (pH = 7.4): 3.6261454
• Log P: 3.6261458
• 摩尔折射率: 106.0256 cm^3
• 极化性: 41.370983 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4