1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 845362
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: N1(C(=O)CCC(C(=O)NCCCN2C(=O)CCC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCCCN1CCCC1=O
• InChI: InChI=1S/C21H28FN3O3/c22-18-5-1-4-16(14-18)9-13-25-15-17(7-8-20(25)27)21(28)23-10-3-12-24-11-2-6-19(24)26/h1,4-5,14,17H,2-3,6-13,15H2,(H,23,28)
• InChIKey: OUNXVUOHQMYAJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0519495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5723584
• LogD (pH = 7.4): 0.57235867
• Log P: 0.57235867
• 摩尔折射率: 104.1954 cm^3
• 极化性: 39.82749 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.68
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8