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

• ChemBase编号: 333648
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)C(c1ccccc1)C(C)C
• Canonical SMILES: CC(C(C(=O)N1CCC(CC1)c1ncc[nH]1)c1ccccc1)C
• InChI: InChI=1S/C19H25N3O/c1-14(2)17(15-6-4-3-5-7-15)19(23)22-12-8-16(9-13-22)18-20-10-11-21-18/h3-7,10-11,14,16-17H,8-9,12-13H2,1-2H3,(H,20,21)
• InChIKey: KADSUIJRJVZUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methyl-2-phenylbutan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-methyl-2-phenylbutan-1-one
• 别名: 4-(1H-imidazol-2-yl)-1-(3-methyl-2-phenylbutanoyl)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): 2.0320187
• LogD (pH = 7.4): 2.7550278
• Log P: 2.8002746
• 摩尔折射率: 91.897 cm^3
• 极化性: 35.63359 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.67
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4