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

• ChemBase编号: 817943
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CCc2ccncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CCc1ccncc1
• InChI: InChI=1S/C17H22N4O/c1-20-13-10-19-17(20)15-6-11-21(12-7-15)16(22)3-2-14-4-8-18-9-5-14/h4-5,8-10,13,15H,2-3,6-7,11-12H2,1H3
• InChIKey: BUOIRZCVWBDPDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16381693
• LogD (pH = 7.4): 0.94189835
• Log P: 0.9762728
• 摩尔折射率: 85.5137 cm^3
• 极化性: 32.807304 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: 0.6
• LOG S: -0.59
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4