1-[(2-fluorophenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 521024
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(=O)CCC(C(=O)NCc2cn(nc2)C)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1cnn(c1)C
• InChI: InChI=1S/C18H21FN4O2/c1-22-10-13(9-21-22)8-20-18(25)15-6-7-17(24)23(12-15)11-14-4-2-3-5-16(14)19/h2-5,9-10,15H,6-8,11-12H2,1H3,(H,20,25)
• InChIKey: RJGREBSGDUSFSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90344834
• LogD (pH = 7.4): 0.90352803
• Log P: 0.9035291
• 摩尔折射率: 102.9054 cm^3
• 极化性: 34.61597 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.38
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5