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

• ChemBase编号: 828913
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: n1(c(ncc1)C)CCC1N(Cc2oc(cc2)CO)CCCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C17H25N3O2/c1-14-18-8-11-19(14)10-7-15-4-2-3-9-20(15)12-16-5-6-17(13-21)22-16/h5-6,8,11,15,21H,2-4,7,9-10,12-13H2,1H3
• InChIKey: WZFSACSSRRBZLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9582202
• LogD (pH = 7.4): -0.50811243
• Log P: 1.1276252
• 摩尔折射率: 86.7438 cm^3
• 极化性: 33.269184 Å^3
• 极化表面积: 54.43 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: 1.7
• LOG S: -1.85
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 6