ethyl 1-{2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetyl}piperidine-2-carboxylate

• ChemBase编号: 860428
• 分子式: C28H36FN3O4
• 平均质量: 497.6015432
• 单一同位素质量: 497.26898487
• SMILES: N1(C(=O)COc2c(cc(c3ccc(cc3)F)cc2)CN2CCN(CC2)C)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)COc1ccc(cc1CN1CCN(CC1)C)c1ccc(cc1)F
• InChI: InChI=1S/C28H36FN3O4/c1-3-35-28(34)25-6-4-5-13-32(25)27(33)20-36-26-12-9-22(21-7-10-24(29)11-8-21)18-23(26)19-31-16-14-30(2)15-17-31/h7-12,18,25H,3-6,13-17,19-20H2,1-2H3
• InChIKey: LVXFKGHIGCXUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetyl}piperidine-2-carboxylate
• 别名: ethyl 1-[({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)acetyl]-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.459887
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95878696
• LogD (pH = 7.4): 2.7326696
• Log P: 3.5554187
• 摩尔折射率: 137.6564 cm^3
• 极化性: 54.622738 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.41
• LOG S: -3.92
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7