3-(2-fluorophenoxymethyl)-N-(1-propyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 510997
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(NC(=O)N2CC(COc3c(F)cccc3)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1NC(=O)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-2-11-24-18(9-10-21-24)22-19(25)23-12-5-6-15(13-23)14-26-17-8-4-3-7-16(17)20/h3-4,7-10,15H,2,5-6,11-14H2,1H3,(H,22,25)
• InChIKey: OPPSHMOGKYCZOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxymethyl)-N-(1-propyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(2-fluorophenoxymethyl)-N-(2-propylpyrazol-3-yl)piperidine-1-carboxamide
• 别名: 3-[(2-fluorophenoxy)methyl]-N-(1-propyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.239739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0182483
• LogD (pH = 7.4): 3.0183134
• Log P: 3.0183148
• 摩尔折射率: 109.7402 cm^3
• 极化性: 37.042274 Å^3
• 极化表面积: 59.39 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: 3.13
• LOG S: -4.5
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6