1-(1H-imidazol-2-ylmethyl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 821103
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Cc1nccn1CC1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C14H21N5/c1-12-15-6-9-19(12)10-13-2-7-18(8-3-13)11-14-16-4-5-17-14/h4-6,9,13H,2-3,7-8,10-11H2,1H3,(H,16,17)
• InChIKey: ISNRBUWKRNIGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.618493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3357592
• LogD (pH = 7.4): -0.14533268
• Log P: 0.368093
• 摩尔折射率: 75.5137 cm^3
• 极化性: 28.920015 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -1.64
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4