1-{4-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]butan-2-yl}-4-methylpiperazine

• ChemBase编号: 599291
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c2c(c(c(cc2)OC)C)C)n(ccn1)CCC(N1CCN(CC1)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nccn1CCC(N1CCN(CC1)C)C
• InChI: InChI=1S/C21H32N4O/c1-16(24-14-12-23(4)13-15-24)8-10-25-11-9-22-21(25)19-6-7-20(26-5)18(3)17(19)2/h6-7,9,11,16H,8,10,12-15H2,1-5H3
• InChIKey: KTJIBIASTXSWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]butan-2-yl}-4-methylpiperazine
• IUPAC传统名: 1-{4-[2-(4-methoxy-2,3-dimethylphenyl)imidazol-1-yl]butan-2-yl}-4-methylpiperazine
• 别名: 1-{3-[2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazol-1-yl]-1-methylpropyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4439445
• LogD (pH = 7.4): 1.5839869
• Log P: 3.3146925
• 摩尔折射率: 118.9101 cm^3
• 极化性: 42.297043 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.04
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6