1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-2-methyl-4-(4-methylphenyl)piperazine

• ChemBase编号: 333194
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: N1(c2ncc(Cn3cncc3)cc2)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C21H25N5/c1-17-3-6-20(7-4-17)25-11-12-26(18(2)14-25)21-8-5-19(13-23-21)15-24-10-9-22-16-24/h3-10,13,16,18H,11-12,14-15H2,1-2H3
• InChIKey: QSRACJBFBSDGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-2-methyl-4-(4-methylphenyl)piperazine
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]-2-methyl-4-(4-methylphenyl)piperazine
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-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): 2.5644436
• LogD (pH = 7.4): 3.8518326
• Log P: 3.95599
• 摩尔折射率: 107.1159 cm^3
• 极化性: 39.72396 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.97
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4