1-[(4-methyl-1H-imidazol-2-yl)methyl]-5,5-diphenylpiperidin-2-one

• ChemBase编号: 426819
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: N1(CC(CCC1=O)(c1ccccc1)c1ccccc1)Cc1nc(c[nH]1)C
• Canonical SMILES: O=C1CCC(CN1Cc1[nH]cc(n1)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-17-14-23-20(24-17)15-25-16-22(13-12-21(25)26,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14H,12-13,15-16H2,1H3,(H,23,24)
• InChIKey: JTFOVUICSDPBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-5,5-diphenylpiperidin-2-one
• IUPAC传统名: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-5,5-diphenylpiperidin-2-one
• 别名: 1-[(4-methyl-1H-imidazol-2-yl)methyl]-5,5-diphenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.281464
• LogD (pH = 7.4): 2.890553
• Log P: 2.9097567
• 摩尔折射率: 112.7956 cm^3
• 极化性: 39.635075 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: 3.4
• LOG S: -4.7
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4