(1-{3-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]propyl}piperidin-2-yl)methanol

• ChemBase编号: 425064
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c2ncc[nH]2)n(ccn1)CCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCn1ccnc1c1ncc[nH]1
• InChI: InChI=1S/C15H23N5O/c21-12-13-4-1-2-8-19(13)9-3-10-20-11-7-18-15(20)14-16-5-6-17-14/h5-7,11,13,21H,1-4,8-10,12H2,(H,16,17)
• InChIKey: QEEGGSDWIVQSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]propyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{3-[2-(1H-imidazol-2-yl)imidazol-1-yl]propyl}piperidin-2-yl)methanol
• 别名: {1-[3-(1H,1'H-2,2'-biimidazol-1-yl)propyl]piperidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 11.251449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.872968
• LogD (pH = 7.4): -1.5623555
• Log P: 0.47962826
• 摩尔折射率: 102.9203 cm^3
• 极化性: 31.465414 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -1.92
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 6