2,2,6,6-tetramethyl-4-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]piperidine

• ChemBase编号: 857489
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)C1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: Cc1[nH]cc(n1)c1c(ncn1C1CC(C)(C)NC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C22H29N5/c1-15-23-13-18(25-15)20-19(16-9-7-6-8-10-16)24-14-27(20)17-11-21(2,3)26-22(4,5)12-17/h6-10,13-14,17,26H,11-12H2,1-5H3,(H,23,25)
• InChIKey: KOLHLPUBTFAVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,6,6-tetramethyl-4-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]piperidine
• IUPAC传统名: 2,2,6,6-tetramethyl-4-[5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazol-1-yl]piperidine
• 别名: 2-methyl-5'-phenyl-3'-(2,2,6,6-tetramethylpiperidin-4-yl)-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.650317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.798626
• LogD (pH = 7.4): 0.23025016
• Log P: 3.1072607
• 摩尔折射率: 108.9813 cm^3
• 极化性: 45.028152 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 3.72
• LOG S: -4.02
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3