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

• ChemBase编号: 630817
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(=O)CCC(C(=O)NCCNC(=O)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: CC(=O)NCCNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C18H24FN3O3/c1-13(23)20-8-9-21-18(25)15-5-6-17(24)22(12-15)10-7-14-3-2-4-16(19)11-14/h2-4,11,15H,5-10,12H2,1H3,(H,20,23)(H,21,25)
• InChIKey: KSFMBLBUXMLVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidin-3-yl}formamido)ethyl]acetamide
• IUPAC传统名: N-[2-({1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidin-3-yl}formamido)ethyl]acetamide
• 别名: N-[2-(acetylamino)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.854387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.061719753
• LogD (pH = 7.4): 0.061719894
• Log P: 0.06171991
• 摩尔折射率: 91.538 cm^3
• 极化性: 35.049088 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.28
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7