[5-(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 411386
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2oc(c3c(F)cccc3)cc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C20H23FN4O2/c1-24-19(13-26)22-23-20(24)14-5-4-10-25(11-14)12-15-8-9-18(27-15)16-6-2-3-7-17(16)21/h2-3,6-9,14,26H,4-5,10-13H2,1H3
• InChIKey: KNKXBBOBYKXWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: [5-(1-{[5-(2-fluorophenyl)-2-furyl]methyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.828282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3450309
• LogD (pH = 7.4): 0.35881308
• Log P: 1.6840631
• 摩尔折射率: 102.5152 cm^3
• 极化性: 39.320095 Å^3
• 极化表面积: 67.32 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.07
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5