ethyl 3-({1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidin-3-yl}formamido)propanoate

• ChemBase编号: 784897
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: N1(C(=O)CCC(C(=O)NCCC(=O)OCC)C1)CCc1cc(F)ccc1
• Canonical SMILES: CCOC(=O)CCNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H25FN2O4/c1-2-26-18(24)8-10-21-19(25)15-6-7-17(23)22(13-15)11-9-14-4-3-5-16(20)12-14/h3-5,12,15H,2,6-11,13H2,1H3,(H,21,25)
• InChIKey: OQTFLZSKZOUSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidin-3-yl}formamido)propanoate
• IUPAC传统名: ethyl 3-({1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidin-3-yl}formamido)propanoate
• 别名: ethyl N-({1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.914114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.257555
• LogD (pH = 7.4): 1.2575551
• Log P: 1.2575551
• 摩尔折射率: 94.4461 cm^3
• 极化性: 36.4553 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.76
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7