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

• ChemBase编号: 763241
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)CCc2cnccc2)CCC(c2n[nH]cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1)CCc1cccnc1
• InChI: InChI=1S/C16H20N4O/c21-16(4-3-13-2-1-8-17-12-13)20-10-6-14(7-11-20)15-5-9-18-19-15/h1-2,5,8-9,12,14H,3-4,6-7,10-11H2,(H,18,19)
• InChIKey: PNXCYTGIMMEOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-pyrazol-3-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(1H-pyrazol-3-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 3-{3-oxo-3-[4-(1H-pyrazol-3-yl)piperidin-1-yl]propyl}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): 1.0915532
• LogD (pH = 7.4): 1.1822329
• Log P: 1.1835562
• 摩尔折射率: 81.5004 cm^3
• 极化性: 31.040829 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.1
• LOG S: -0.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4