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

• ChemBase编号: 733817
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)OCC)CCC(N2CC(Nc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c1-2-25-19(24)22-12-9-18(10-13-22)23-11-3-4-17(14-23)21-16-7-5-15(20)6-8-16/h5-8,17-18,21H,2-4,9-14H2,1H3
• InChIKey: GHEJXCSFUQMTEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8688668
• LogD (pH = 7.4): 0.7500824
• Log P: 2.3027344
• 摩尔折射率: 97.793 cm^3
• 极化性: 37.049267 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.06
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3