1-(2-phenylethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 724752
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(C1N(CCc2ccccc2)CCCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(C1CCCCN1CCc1ccccc1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H26N4O/c28-23(25-20-10-12-21(13-11-20)27-17-6-15-24-27)22-9-4-5-16-26(22)18-14-19-7-2-1-3-8-19/h1-3,6-8,10-13,15,17,22H,4-5,9,14,16,18H2,(H,25,28)
• InChIKey: OXOYWRAIJPZUFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(2-phenylethyl)-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(2-phenylethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.371716
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8700871
• LogD (pH = 7.4): 3.6241062
• Log P: 4.26373
• 摩尔折射率: 113.9666 cm^3
• 极化性: 43.678886 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6