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

• ChemBase编号: 740869
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2oc(c3c(F)cccc3)cc2)CC1)O
• Canonical SMILES: Fc1ccccc1c1ccc(o1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H24FN3O2/c1-24-13-10-23-21(24)20(26)15-8-11-25(12-9-15)14-16-6-7-19(27-16)17-4-2-3-5-18(17)22/h2-7,10,13,15,20,26H,8-9,11-12,14H2,1H3
• InChIKey: JNIDJVFDVDRXFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3287115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43604875
• LogD (pH = 7.4): 1.5876726
• Log P: 2.57828
• 摩尔折射率: 102.3004 cm^3
• 极化性: 40.26913 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: 3.1
• LOG S: -3.53
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 5