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

• ChemBase编号: 445770
• 分子式: C20H22FN3O4
• 平均质量: 387.4047832
• 单一同位素质量: 387.15943442
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1c(Oc2c(F)cccc2)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1ccccc1Oc1ccccc1F
• InChI: InChI=1S/C20H22FN3O4/c1-2-27-20(26)24-13-11-23(12-14-24)19(25)22-16-8-4-6-10-18(16)28-17-9-5-3-7-15(17)21/h3-10H,2,11-14H2,1H3,(H,22,25)
• InChIKey: MTIADRRWVBGFQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.746635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0178647
• LogD (pH = 7.4): 3.0178463
• Log P: 3.017865
• 摩尔折射率: 102.5418 cm^3
• 极化性: 38.618454 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: 2.82
• LOG S: -4.43
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5