1-[2-(3-fluorophenyl)ethyl]-N-[(6-methylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 401683
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(ccc2)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C21H24FN3O2/c1-15-4-2-7-19(24-15)13-23-21(27)17-8-9-20(26)25(14-17)11-10-16-5-3-6-18(22)12-16/h2-7,12,17H,8-11,13-14H2,1H3,(H,23,27)
• InChIKey: ORYDZGYWOIXSBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.567039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6730961
• LogD (pH = 7.4): 1.7582945
• Log P: 1.7594999
• 摩尔折射率: 100.6694 cm^3
• 极化性: 38.71608 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.35
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6