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

• ChemBase编号: 619224
• 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)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C21H25N3O4/c1-3-28-21(26)24-13-11-23(12-14-24)20(25)22-18-9-7-16(8-10-18)17-5-4-6-19(15-17)27-2/h4-10,15H,3,11-14H2,1-2H3,(H,22,25)
• InChIKey: NSYHLBFHAGMZTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.355905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.86443
• LogD (pH = 7.4): 2.8644295
• Log P: 2.86443
• 摩尔折射率: 107.684 cm^3
• 极化性: 42.021774 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: 2.66
• LOG S: -4.27
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5