1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 756419
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2n[nH]c(c2)C)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C20H25FN4O2/c1-14-10-18(23-22-14)13-24(2)20(27)16-6-7-19(26)25(12-16)9-8-15-4-3-5-17(21)11-15/h3-5,10-11,16H,6-9,12-13H2,1-2H3,(H,22,23)
• InChIKey: WZSAGQKAGNEZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.482918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5730598
• LogD (pH = 7.4): 1.5732214
• Log P: 1.5732235
• 摩尔折射率: 101.9686 cm^3
• 极化性: 38.285816 Å^3
• 极化表面积: 69.3 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: 1.5
• LOG S: -3.83
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6