2-[4-(dimethylamino)phenyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 795041
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H24N4O/c1-21(2)16-7-5-14(6-8-16)12-17(23)22-11-3-4-15(13-22)18-19-9-10-20-18/h5-10,15H,3-4,11-13H2,1-2H3,(H,19,20)
• InChIKey: YWWXXYAXJDSBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• 别名: (4-{2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}phenyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 12.868152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9393204
• LogD (pH = 7.4): 1.7456009
• Log P: 1.7896519
• 摩尔折射率: 92.4475 cm^3
• 极化性: 34.925762 Å^3
• 极化表面积: 52.23 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: 1.5
• LOG S: -2.76
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4