1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 600329
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)C2CN(C(=O)Cc3cnccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cc1cccnc1
• InChI: InChI=1S/C17H20N4O2/c1-20-9-7-19-17(20)16(23)14-5-3-8-21(12-14)15(22)10-13-4-2-6-18-11-13/h2,4,6-7,9,11,14H,3,5,8,10,12H2,1H3
• InChIKey: MRYIYCRNRZIRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(3-pyridinylacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.694106
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40251425
• LogD (pH = 7.4): 0.49838406
• Log P: 0.4997393
• 摩尔折射率: 86.198 cm^3
• 极化性: 32.88553 Å^3
• 极化表面积: 68.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -1.43
• 极化表面积: 68.09 Å^2