4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-(piperidine-4-carbonyl)piperidine

• ChemBase编号: 770902
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2CCNCC2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1CCNCC1
• InChI: InChI=1S/C21H28N4O/c1-15-3-2-4-18(13-15)19-14-23-24-20(19)16-7-11-25(12-8-16)21(26)17-5-9-22-10-6-17/h2-4,13-14,16-17,22H,5-12H2,1H3,(H,23,24)
• InChIKey: BJXYKQHYMMNXIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-(piperidine-4-carbonyl)piperidine
• IUPAC传统名: 4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]-1-(piperidine-4-carbonyl)piperidine
• 别名: 4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-(piperidin-4-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.289885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1273289
• LogD (pH = 7.4): -0.54282695
• Log P: 2.098709
• 摩尔折射率: 105.2958 cm^3
• 极化性: 41.407887 Å^3
• 极化表面积: 61.02 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: 2.99
• LOG S: -4.32
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3