(5-{1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase编号: 344421
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(C2CCN(C3CCN(CC3)C)CC2)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1C1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H28N4O2/c1-21-9-4-15(5-10-21)22-11-6-16(7-12-22)23-13-8-20-19(23)18-3-2-17(14-24)25-18/h2-3,8,13,15-16,24H,4-7,9-12,14H2,1H3
• InChIKey: QMIRGKPGRNGSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]imidazol-2-yl}furan-2-yl)methanol
• 别名: {5-[1-(1'-methyl-1,4'-bipiperidin-4-yl)-1H-imidazol-2-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.705694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.828505
• LogD (pH = 7.4): -2.5925646
• Log P: 0.36973235
• 摩尔折射率: 108.9976 cm^3
• 极化性: 38.514 Å^3
• 极化表面积: 57.67 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: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -0.96
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 4