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

• ChemBase编号: 791559
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2oc3c(c2)cccc3)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C18H22N4O2/c1-21-17(12-23)19-20-18(21)14-6-4-8-22(10-14)11-15-9-13-5-2-3-7-16(13)24-15/h2-3,5,7,9,14,23H,4,6,8,10-12H2,1H3
• InChIKey: CPLIOGQSLKFZAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.158951
• LogD (pH = 7.4): -0.52486783
• Log P: 0.99301255
• 摩尔折射率: 93.6128 cm^3
• 极化性: 36.2168 Å^3
• 极化表面积: 67.32 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: 1.43
• LOG S: -1.79
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 4