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

• ChemBase编号: 715997
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(n(CC2N(C)CCCC2)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1CC1CCCCN1C
• InChI: InChI=1S/C15H21N3O2/c1-17-8-3-2-4-12(17)10-18-9-7-16-15(18)14-6-5-13(11-19)20-14/h5-7,9,12,19H,2-4,8,10-11H2,1H3
• InChIKey: FLLGSVSSJLLLEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.705771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0128138
• LogD (pH = 7.4): -0.39214215
• Log P: 1.2448978
• 摩尔折射率: 87.9267 cm^3
• 极化性: 30.349352 Å^3
• 极化表面积: 54.43 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: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -0.29
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 4