ethyl 3-({1-[(3-fluorophenyl)methyl]-6-oxopiperidin-3-yl}formamido)propanoate

• ChemBase编号: 603245
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCC(=O)OCC)Cc1cc(F)ccc1
• Canonical SMILES: CCOC(=O)CCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H23FN2O4/c1-2-25-17(23)8-9-20-18(24)14-6-7-16(22)21(12-14)11-13-4-3-5-15(19)10-13/h3-5,10,14H,2,6-9,11-12H2,1H3,(H,20,24)
• InChIKey: NYOQTVPLJGRUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({1-[(3-fluorophenyl)methyl]-6-oxopiperidin-3-yl}formamido)propanoate
• IUPAC传统名: ethyl 3-({1-[(3-fluorophenyl)methyl]-6-oxopiperidin-3-yl}formamido)propanoate
• 别名: ethyl N-{[1-(3-fluorobenzyl)-6-oxo-3-piperidinyl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.882702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9688939
• LogD (pH = 7.4): 0.96889395
• Log P: 0.96889395
• 摩尔折射率: 89.6911 cm^3
• 极化性: 34.62473 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.37
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6