2-[1-(3-methylbut-2-en-1-yl)-4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 597590
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C22H32N4O/c1-18(2)7-10-25-13-12-24(16-21(25)8-14-27)17-22-23-9-11-26(22)20-6-4-5-19(3)15-20/h4-7,9,11,15,21,27H,8,10,12-14,16-17H2,1-3H3
• InChIKey: GUVYPXVPVQYAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-4-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(3-methyl-2-buten-1-yl)-4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18841773
• LogD (pH = 7.4): 2.1754906
• Log P: 2.9023855
• 摩尔折射率: 122.9135 cm^3
• 极化性: 44.017876 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -2.54
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7