ethyl 4-[(2-methoxy-5-phenylphenyl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 369520
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1cc(ccc1OC)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-3-28-21(26)24-13-11-23(12-14-24)20(25)22-18-15-17(9-10-19(18)27-2)16-7-5-4-6-8-16/h4-10,15H,3,11-14H2,1-2H3,(H,22,25)
• InChIKey: XXHAWUCPPUGYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-methoxy-5-phenylphenyl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(2-methoxy-5-phenylphenyl)carbamoyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[(4-methoxybiphenyl-3-yl)amino]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.792883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8644297
• LogD (pH = 7.4): 2.8644133
• Log P: 2.86443
• 摩尔折射率: 107.684 cm^3
• 极化性: 42.021637 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.04
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5