N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 592920
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)NCC(N2CCCCC2)c2ccccc2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C17H22N4O/c22-17(15-11-19-20-12-15)18-13-16(14-7-3-1-4-8-14)21-9-5-2-6-10-21/h1,3-4,7-8,11-12,16H,2,5-6,9-10,13H2,(H,18,22)(H,19,20)
• InChIKey: JXBHEFSZEBJNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-phenyl-2-(piperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: N-(2-phenyl-2-piperidin-1-ylethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.022471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6414546
• LogD (pH = 7.4): 1.1304425
• Log P: 1.6771954
• 摩尔折射率: 88.1644 cm^3
• 极化性: 33.253967 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.73
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5