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

• ChemBase编号: 789268
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C21H25N5/c1-18-4-2-3-5-20(18)16-24-10-12-26(13-11-24)21-7-6-19(14-23-21)15-25-9-8-22-17-25/h2-9,14,17H,10-13,15-16H2,1H3
• InChIKey: CUEYWCCEPYMCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]-4-[(2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]-4-[(2-methylphenyl)methyl]piperazine
• 别名: 1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-4-(2-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15880884
• LogD (pH = 7.4): 2.5497773
• Log P: 3.372768
• 摩尔折射率: 106.8112 cm^3
• 极化性: 40.115974 Å^3
• 极化表面积: 37.19 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: 2.09
• LOG S: -2.51
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5