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

• ChemBase编号: 773975
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2oc(cc2)CC)CC1)O
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C17H25N3O2/c1-3-14-4-5-15(22-14)12-20-9-6-13(7-10-20)16(21)17-18-8-11-19(17)2/h4-5,8,11,13,16,21H,3,6-7,9-10,12H2,1-2H3
• InChIKey: DYGDFTOWZQXHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(5-ethyl-2-furyl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.32871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2427669
• LogD (pH = 7.4): 0.7835815
• Log P: 1.5904351
• 摩尔折射率: 86.744 cm^3
• 极化性: 33.271515 Å^3
• 极化表面积: 54.43 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: 1
• Log P: 1.68
• LOG S: -1.84
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 5