1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 709940
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)CCc2ccncc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCc1ccncc1
• InChI: InChI=1S/C16H20N4O/c21-15(4-3-13-5-7-17-8-6-13)20-11-1-2-14(12-20)16-18-9-10-19-16/h5-10,14H,1-4,11-12H2,(H,18,19)
• InChIKey: NRUWBFWVEUJMOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 4-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}pyridine

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03591729
• LogD (pH = 7.4): 0.8640366
• Log P: 0.9085042
• 摩尔折射率: 80.463 cm^3
• 极化性: 31.047235 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: 0.41
• LOG S: -0.32
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4