ethyl 4-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 507969
• 分子式: C23H35FN4O2
• 平均质量: 418.5480032
• 单一同位素质量: 418.2744046
• SMILES: N1(C(=O)OCC)CCC(N2CC(N3CCN(c4c(F)cccc4)CC3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H35FN4O2/c1-2-30-23(29)27-12-9-19(10-13-27)28-11-5-6-20(18-28)25-14-16-26(17-15-25)22-8-4-3-7-21(22)24/h3-4,7-8,19-20H,2,5-6,9-18H2,1H3
• InChIKey: GMITWXVQCDFGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 3-[4-(2-fluorophenyl)-1-piperazinyl]-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6521696
• LogD (pH = 7.4): 0.7501615
• Log P: 2.7851198
• 摩尔折射率: 118.0779 cm^3
• 极化性: 45.205753 Å^3
• 极化表面积: 39.26 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: 0
• Log P: 2.56
• LOG S: -4.38
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3