ethyl 4-[(3-fluorophenyl)methyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 487487
• 分子式: C20H26FNO4
• 平均质量: 363.4231432
• 单一同位素质量: 363.18458654
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1)C1OCCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CCCO1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H26FNO4/c1-2-25-19(24)20(14-15-5-3-6-16(21)13-15)8-10-22(11-9-20)18(23)17-7-4-12-26-17/h3,5-6,13,17H,2,4,7-12,14H2,1H3
• InChIKey: WVGMHNBIFUKYAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-(tetrahydro-2-furanylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.952875
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7135975
• LogD (pH = 7.4): 2.7135975
• Log P: 2.7135975
• 摩尔折射率: 95.312 cm^3
• 极化性: 37.026283 Å^3
• 极化表面积: 55.84 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: 2.51
• LOG S: -2.26
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4