N-[3-(4-fluorophenyl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 409483
• 分子式: C22H30FN3O3
• 平均质量: 403.4903032
• 单一同位素质量: 403.22712006
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2ccc(F)cc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C22H30FN3O3/c23-19-9-6-17(7-10-19)4-1-12-24-22(29)18-8-11-21(28)26(16-18)15-3-14-25-13-2-5-20(25)27/h6-7,9-10,18H,1-5,8,11-16H2,(H,24,29)
• InChIKey: KOAKCYQYLCXGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)propyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[3-(4-fluorophenyl)propyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.987196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0169271
• LogD (pH = 7.4): 1.0169274
• Log P: 1.0169274
• 摩尔折射率: 108.7964 cm^3
• 极化性: 41.660522 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.03
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 9