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

• ChemBase编号: 328806
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C2CN(C(=O)Cc3ccncc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Cc1ccncc1
• InChI: InChI=1S/C17H22N4O/c1-2-20-11-9-19-17(20)15-4-3-10-21(13-15)16(22)12-14-5-7-18-8-6-14/h5-9,11,15H,2-4,10,12-13H2,1H3
• InChIKey: APPHKVUCGLMDDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26227498
• LogD (pH = 7.4): 1.0136838
• Log P: 1.0444195
• 摩尔折射率: 85.5073 cm^3
• 极化性: 32.80581 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: 0.67
• LOG S: -0.65
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4