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

• ChemBase编号: 769743
• 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)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)COc1ccc(cc1CN1CCN(CC1)C)c1ccc(cc1)F
• InChI: InChI=1S/C28H36FN3O4/c1-3-35-28(34)22-10-12-32(13-11-22)27(33)20-36-26-9-6-23(21-4-7-25(29)8-5-21)18-24(26)19-31-16-14-30(2)15-17-31/h4-9,18,22H,3,10-17,19-20H2,1-2H3
• InChIKey: GLDNMTGRLDXLHJ-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-4-carboxylate
• IUPAC传统名: ethyl 1-{2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetyl}piperidine-4-carboxylate
• 别名: ethyl 1-[({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.58575
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49159178
• LogD (pH = 7.4): 2.2654743
• Log P: 3.0882237
• 摩尔折射率: 138.0664 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: 3.8
• LOG S: -4.27
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7