N-[(3-fluorophenyl)methyl]-3-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 382432
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1c(nc[nH]c1=O)C1CN(C(=O)NCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H19FN4O2/c18-14-5-1-3-12(7-14)9-19-17(24)22-6-2-4-13(10-22)15-8-16(23)21-11-20-15/h1,3,5,7-8,11,13H,2,4,6,9-10H2,(H,19,24)(H,20,21,23)
• InChIKey: AKVLTGPLXOXMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-3-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(3-fluorobenzyl)-3-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.429144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.80056155
• LogD (pH = 7.4): 0.7970658
• Log P: 0.80064565
• 摩尔折射率: 88.7736 cm^3
• 极化性: 32.8807 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.24
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3