ethyl 1-{2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetyl}piperidine-3-carboxylate

• ChemBase编号: 641040
• 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)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)COc1ccc(cc1CN1CCN(CC1)C)c1ccc(cc1)F
• InChI: InChI=1S/C28H36FN3O4/c1-3-35-28(34)23-5-4-12-32(19-23)27(33)20-36-26-11-8-22(21-6-9-25(29)10-7-21)17-24(26)18-31-15-13-30(2)14-16-31/h6-11,17,23H,3-5,12-16,18-20H2,1-2H3
• InChIKey: SMJSZRZFHHEHCK-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-3-carboxylate
• IUPAC传统名: ethyl 1-{2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetyl}piperidine-3-carboxylate
• 别名: ethyl 1-[({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)acetyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.578766
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64749926
• LogD (pH = 7.4): 2.421382
• Log P: 3.244131
• 摩尔折射率: 137.9124 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: 4.96
• LOG S: -3.43
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7