1-[(3-fluorophenyl)methyl]-N-[3-(4-methylphenyl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 437039
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ccc(cc1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCCc1ccc(cc1)C
• InChI: InChI=1S/C23H27FN2O2/c1-17-7-9-18(10-8-17)5-3-13-25-23(28)20-11-12-22(27)26(16-20)15-19-4-2-6-21(24)14-19/h2,4,6-10,14,20H,3,5,11-13,15-16H2,1H3,(H,25,28)
• InChIKey: FHSHSWRHSFLHBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.223842
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.72232
• LogD (pH = 7.4): 3.7223203
• Log P: 3.7223203
• 摩尔折射率: 108.3992 cm^3
• 极化性: 41.438488 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.24
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7