1-methyl-4-{2-methyl-2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]propyl}piperazine

• ChemBase编号: 344245
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c1(n(cnc1c1ccccc1)C(CN1CCN(CC1)C)(C)C)C=C(C)C
• Canonical SMILES: CN1CCN(CC1)CC(n1cnc(c1C=C(C)C)c1ccccc1)(C)C
• InChI: InChI=1S/C22H32N4/c1-18(2)15-20-21(19-9-7-6-8-10-19)23-17-26(20)22(3,4)16-25-13-11-24(5)12-14-25/h6-10,15,17H,11-14,16H2,1-5H3
• InChIKey: STXPMIAAGYUPJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-methyl-2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]propyl}piperazine
• IUPAC传统名: 1-methyl-4-{2-methyl-2-[5-(2-methylprop-1-en-1-yl)-4-phenylimidazol-1-yl]propyl}piperazine
• 别名: 1-methyl-4-{2-methyl-2-[5-(2-methylprop-1-en-1-yl)-4-phenyl-1H-imidazol-1-yl]propyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6075975
• LogD (pH = 7.4): 2.3898494
• Log P: 3.9611428
• 摩尔折射率: 111.3192 cm^3
• 极化性: 44.229134 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.76
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5