3-{1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase编号: 862410
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(C#N)ccc1)CC1(CCN(CC1)C)O
• Canonical SMILES: N#Cc1cccc(c1)c1n(cnc1c1ccccc1)CC1(O)CCN(CC1)C
• InChI: InChI=1S/C23H24N4O/c1-26-12-10-23(28,11-13-26)16-27-17-25-21(19-7-3-2-4-8-19)22(27)20-9-5-6-18(14-20)15-24/h2-9,14,17,28H,10-13,16H2,1H3
• InChIKey: UWZKDPJFXMJLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 3-{3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-5-phenylimidazol-4-yl}benzonitrile
• 别名: 3-{1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.250315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4137032
• LogD (pH = 7.4): 1.4513993
• Log P: 2.7953231
• 摩尔折射率: 111.042 cm^3
• 极化性: 45.192905 Å^3
• 极化表面积: 65.08 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.09
• 极化表面积: 65.08 Å^2
• 可自由旋转的化学键: 4