1-methyl-4-{[4-phenyl-5-(2,4,6-trimethylphenyl)-1H-imidazol-1-yl]methyl}piperidin-4-ol

• ChemBase编号: 533792
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: c1(n(cnc1c1ccccc1)CC1(CCN(CC1)C)O)c1c(cc(cc1C)C)C
• Canonical SMILES: CN1CCC(CC1)(O)Cn1cnc(c1c1c(C)cc(cc1C)C)c1ccccc1
• InChI: InChI=1S/C25H31N3O/c1-18-14-19(2)22(20(3)15-18)24-23(21-8-6-5-7-9-21)26-17-28(24)16-25(29)10-12-27(4)13-11-25/h5-9,14-15,17,29H,10-13,16H2,1-4H3
• InChIKey: CUMLIDLPJAMWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[4-phenyl-5-(2,4,6-trimethylphenyl)-1H-imidazol-1-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-methyl-4-{[4-phenyl-5-(2,4,6-trimethylphenyl)imidazol-1-yl]methyl}piperidin-4-ol
• 别名: 4-[(5-mesityl-4-phenyl-1H-imidazol-1-yl)methyl]-1-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.2504425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2523882
• LogD (pH = 7.4): 3.1334844
• Log P: 4.479491
• 摩尔折射率: 120.444 cm^3
• 极化性: 48.698753 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.19
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4