ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 832539
• 分子式: C22H26FNO4
• 平均质量: 387.4445432
• 单一同位素质量: 387.18458654
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3ccc(F)cc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(oc1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H26FNO4/c1-4-27-21(26)22(13-17-6-8-18(23)9-7-17)10-5-11-24(14-22)20(25)19-12-15(2)28-16(19)3/h6-9,12H,4-5,10-11,13-14H2,1-3H3
• InChIKey: GZVQGOFDHOBCNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2,5-dimethylfuran-3-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(2,5-dimethyl-3-furoyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8194153
• LogD (pH = 7.4): 3.8194153
• Log P: 3.8194153
• 摩尔折射率: 104.9016 cm^3
• 极化性: 39.470093 Å^3
• 极化表面积: 59.75 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: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.58
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4