1-(2-methoxyphenyl)-2,2-dimethyl-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazine

• ChemBase编号: 610244
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(CN(Cc2n(cnc2)C(C)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)Cc1cncn1C(C)C
• InChI: InChI=1S/C20H30N4O/c1-16(2)23-15-21-12-17(23)13-22-10-11-24(20(3,4)14-22)18-8-6-7-9-19(18)25-5/h6-9,12,15-16H,10-11,13-14H2,1-5H3
• InChIKey: LTADXWXZWMHPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazine
• IUPAC传统名: 4-[(3-isopropylimidazol-4-yl)methyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(1-isopropyl-1H-imidazol-5-yl)methyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0858058
• LogD (pH = 7.4): 2.5930274
• Log P: 2.990953
• 摩尔折射率: 103.5659 cm^3
• 极化性: 39.53129 Å^3
• 极化表面积: 33.53 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: 2.8
• LOG S: -3.08
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5