1-[4-(1H-pyrazol-3-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 474833
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: N1(C(=O)Cc2cnccc2)CCC(c2n[nH]cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1)Cc1cccnc1
• InChI: InChI=1S/C15H18N4O/c20-15(10-12-2-1-6-16-11-12)19-8-4-13(5-9-19)14-3-7-17-18-14/h1-3,6-7,11,13H,4-5,8-10H2,(H,17,18)
• InChIKey: GVQQVRDXFIZBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-pyrazol-3-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1H-pyrazol-3-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 3-{2-oxo-2-[4-(1H-pyrazol-3-yl)piperidin-1-yl]ethyl}pyridine

理论计算性质

JChem

• Acid pKa: 14.357473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65786225
• LogD (pH = 7.4): 0.73783946
• Log P: 0.7389875
• 摩尔折射率: 76.8994 cm^3
• 极化性: 29.199574 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.59
• LOG S: -0.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3