ethyl 4-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate

• ChemBase编号: 485557
• 分子式: C20H28FNO3
• 平均质量: 349.4396232
• 单一同位素质量: 349.20532198
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(CC1)C1CCOCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCOCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H28FNO3/c1-2-25-19(23)20(15-16-4-3-5-17(21)14-16)8-10-22(11-9-20)18-6-12-24-13-7-18/h3-5,14,18H,2,6-13,15H2,1H3
• InChIKey: DMQKOYMPWFDQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23912412
• LogD (pH = 7.4): 1.3102851
• Log P: 3.0042572
• 摩尔折射率: 95.7766 cm^3
• 极化性: 37.29919 Å^3
• 极化表面积: 38.77 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: 2.37
• LOG S: -2.71
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4