2-(1H-pyrazol-1-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 529460
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC(CC1)c1ccncc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1ccncc1)n1cccn1
• InChI: InChI=1S/C17H22N4O/c1-2-16(21-11-3-8-19-21)17(22)20-12-6-15(7-13-20)14-4-9-18-10-5-14/h3-5,8-11,15-16H,2,6-7,12-13H2,1H3
• InChIKey: ZLZZPKQDDQWDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-[4-(pyridin-4-yl)piperidin-1-yl]butan-1-one
• 别名: 4-{1-[2-(1H-pyrazol-1-yl)butanoyl]piperidin-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5490562
• LogD (pH = 7.4): 1.6625849
• Log P: 1.6643021
• 摩尔折射率: 96.3082 cm^3
• 极化性: 32.881565 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4