(5-{1-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase编号: 830920
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1(c(c2oc(cc2)CO)ncc1)[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: OCc1ccc(o1)c1nccn1[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C17H23N3O3/c21-10-13-4-5-16(23-13)17-18-6-9-20(17)15-12-22-11-14(15)19-7-2-1-3-8-19/h4-6,9,14-15,21H,1-3,7-8,10-12H2/t14-,15-/m0/s1
• InChIKey: KKRCEZHTBSSBHX-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]imidazol-2-yl}furan-2-yl)methanol
• 别名: (5-{1-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-1H-imidazol-2-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.7052145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8609767
• LogD (pH = 7.4): -0.080427095
• Log P: 1.0861645
• 摩尔折射率: 96.6714 cm^3
• 极化性: 34.005 Å^3
• 极化表面积: 63.66 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: 0.92
• LOG S: -1.29
• 极化表面积: 63.66 Å^2
• 可自由旋转的化学键: 4