N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-hydroxyethyl)piperidine-2-carboxamide

• ChemBase编号: 641344
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(CCO)CCCC2)cc1
• Canonical SMILES: OCCN1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H26N4O2/c1-14-13-15(2)23(21-14)17-8-6-16(7-9-17)20-19(25)18-5-3-4-10-22(18)11-12-24/h6-9,13,18,24H,3-5,10-12H2,1-2H3,(H,20,25)
• InChIKey: PRYAWHFEIDAKNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-hydroxyethyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-hydroxyethyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-hydroxyethyl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.357162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16592743
• LogD (pH = 7.4): 1.6698688
• Log P: 1.8914251
• 摩尔折射率: 100.6325 cm^3
• 极化性: 38.272846 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.84
• LOG S: -3.27
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5