1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methyl-4-(4-methylphenyl)piperazine

• ChemBase编号: 536119
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(ccn1)CCOC)CN1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: COCCn1ccnc1CN1CCN(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C19H28N4O/c1-16-4-6-18(7-5-16)23-11-10-22(17(2)14-23)15-19-20-8-9-21(19)12-13-24-3/h4-9,17H,10-15H2,1-3H3
• InChIKey: BZTYQJMYVWLYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methyl-4-(4-methylphenyl)piperazine
• IUPAC传统名: 1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-2-methyl-4-(4-methylphenyl)piperazine
• 别名: 1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methyl-4-(4-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6380577
• LogD (pH = 7.4): 2.6453972
• Log P: 2.7142758
• 摩尔折射率: 98.8313 cm^3
• 极化性: 37.625385 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.95
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6