3-[({[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 384209
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(c(ncc1)C)c1ccc(cc1)CNCC1(O)CNCCC1
• Canonical SMILES: Cc1nccn1c1ccc(cc1)CNCC1(O)CCCNC1
• InChI: InChI=1S/C17H24N4O/c1-14-20-9-10-21(14)16-5-3-15(4-6-16)11-19-13-17(22)7-2-8-18-12-17/h3-6,9-10,18-19,22H,2,7-8,11-13H2,1H3
• InChIKey: MINKXJKCFOZICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({[4-(2-methylimidazol-1-yl)phenyl]methyl}amino)methyl]piperidin-3-ol
• 别名: 3-({[4-(2-methyl-1H-imidazol-1-yl)benzyl]amino}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.059084
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.6080422
• LogD (pH = 7.4): -2.394315
• Log P: 0.7526517
• 摩尔折射率: 97.8126 cm^3
• 极化性: 35.02426 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.98
• LOG S: -1.22
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5