ethyl 4-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 460078
• 分子式: C21H29FN2O4
• 平均质量: 392.4643632
• 单一同位素质量: 392.21113564
• SMILES: c1(C(=O)C2CN(C3CCN(C(=O)OCC)CC3)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C21H29FN2O4/c1-3-28-21(26)23-11-8-17(9-12-23)24-10-4-5-15(14-24)20(25)18-13-16(22)6-7-19(18)27-2/h6-7,13,15,17H,3-5,8-12,14H2,1-2H3
• InChIKey: WBQCJMKUSLQEEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-(5-fluoro-2-methoxybenzoyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 15.764237
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.091968134
• LogD (pH = 7.4): 1.6736312
• Log P: 2.3882568
• 摩尔折射率: 104.8072 cm^3
• 极化性: 40.3551 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.11
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3