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

• ChemBase编号: 825783
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(nnc1CO)CC1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C19H24N4O3/c1-22-17(20-21-18(22)12-24)10-13-6-8-23(9-7-13)19(25)16-11-14-4-2-3-5-15(14)26-16/h2-5,13,16,24H,6-12H2,1H3
• InChIKey: VMAIWHLZRQOYHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21744901
• LogD (pH = 7.4): 0.21774766
• Log P: 0.21775162
• 摩尔折射率: 98.2989 cm^3
• 极化性: 37.029255 Å^3
• 极化表面积: 80.48 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: -0.65
• LOG S: -2.55
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4