2-{[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]methyl}-1-methylpiperidine

• ChemBase编号: 327751
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c1(n(CC2N(C)CCCC2)ccn1)c1nc[nH]c1
• Canonical SMILES: CN1CCCCC1Cn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C13H19N5/c1-17-6-3-2-4-11(17)9-18-7-5-15-13(18)12-8-14-10-16-12/h5,7-8,10-11H,2-4,6,9H2,1H3,(H,14,16)
• InChIKey: PGVMQLQEPWVDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 2-{[2-(1H-imidazol-4-yl)imidazol-1-yl]methyl}-1-methylpiperidine
• 别名: 1-[(1-methylpiperidin-2-yl)methyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.308588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.144541
• LogD (pH = 7.4): -0.5220553
• Log P: 1.2993802
• 摩尔折射率: 81.4252 cm^3
• 极化性: 27.842834 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 1.07
• LOG S: -0.9
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3