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

• ChemBase编号: 780220
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: N1(C(=O)OCC)CCC(N2CC(CCc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O2/c1-2-26-21(25)23-14-11-20(12-15-23)24-13-3-4-18(16-24)6-5-17-7-9-19(22)10-8-17/h7-10,18,20H,2-6,11-16H2,1H3
• InChIKey: IWVPHLCWUSVJIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.35865355
• LogD (pH = 7.4): 1.3977504
• Log P: 3.8009512
• 摩尔折射率: 102.2096 cm^3
• 极化性: 39.499424 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.66
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6