2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 721594
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H23N3O/c23-18(13-16-6-5-14-3-1-2-4-17(14)16)22-11-7-15(8-12-22)19-20-9-10-21-19/h1-4,9-10,15-16H,5-8,11-13H2,(H,20,21)
• InChIKey: GQZRGZOIVDDGOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5387276
• LogD (pH = 7.4): 2.2617369
• Log P: 2.3069837
• 摩尔折射率: 90.5615 cm^3
• 极化性: 34.823887 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.45
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3