(1H-imidazol-4-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 453383
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(c[nH]c1)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1c[nH]cn1)Cc1ccccn1
• InChI: InChI=1S/C15H20N4O/c1-2-6-17-13(4-1)9-19(10-14-8-16-12-18-14)11-15-5-3-7-20-15/h1-2,4,6,8,12,15H,3,5,7,9-11H2,(H,16,18)
• InChIKey: BHMZQFAODSRDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-4-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: (1H-imidazol-4-ylmethyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: (1H-imidazol-4-ylmethyl)(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 12.908451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.070287414
• LogD (pH = 7.4): 0.8481169
• Log P: 0.88450605
• 摩尔折射率: 77.2215 cm^3
• 极化性: 30.212399 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 0.71
• LOG S: 0.52
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6