1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 583158
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(nc[nH]1)C)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-14-17(20-13-19-14)12-21-10-8-18(9-11-21,15(2)22)16-6-4-3-5-7-16/h3-7,13H,8-12H2,1-2H3,(H,19,20)
• InChIKey: OAMLKQJQDJGDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.055669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37282103
• LogD (pH = 7.4): 1.4377406
• Log P: 1.9400983
• 摩尔折射率: 88.5535 cm^3
• 极化性: 34.10693 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.47
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4