N-[3-(4-fluorophenyl)propyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 552139
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2ccc(F)cc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCCc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c1-24-12-11-21-13-15(6-9-17(21)22)18(23)20-10-2-3-14-4-7-16(19)8-5-14/h4-5,7-8,15H,2-3,6,9-13H2,1H3,(H,20,23)
• InChIKey: RTKGIWVLHWIPBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.076871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.43745
• LogD (pH = 7.4): 1.4374503
• Log P: 1.4374503
• 摩尔折射率: 89.7889 cm^3
• 极化性: 34.505062 Å^3
• 极化表面积: 58.64 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: 1.85
• LOG S: -2.9
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7