1-[(3-fluorophenyl)methyl]-N-[2-(4-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 850533
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1ccc(cc1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCc1ccc(cc1)C
• InChI: InChI=1S/C22H25FN2O2/c1-16-5-7-17(8-6-16)11-12-24-22(27)19-9-10-21(26)25(15-19)14-18-3-2-4-20(23)13-18/h2-8,13,19H,9-12,14-15H2,1H3,(H,24,27)
• InChIKey: CWKODSGCODEDMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.162848
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2777514
• LogD (pH = 7.4): 3.2777517
• Log P: 3.2777517
• 摩尔折射率: 103.7982 cm^3
• 极化性: 39.59867 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.83
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6