1-(2,6-dimethylpyridin-4-yl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 855726
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(n(ccn1)C)CN1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C16H23N5/c1-13-10-15(11-14(2)18-13)21-8-6-20(7-9-21)12-16-17-4-5-19(16)3/h4-5,10-11H,6-9,12H2,1-3H3
• InChIKey: IDSQQTMRHFQNPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9054564
• LogD (pH = 7.4): -0.77901673
• Log P: 0.8763228
• 摩尔折射率: 85.3539 cm^3
• 极化性: 32.268127 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -1.76
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3