(4-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 816939
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(nnc1CO)C1CCN(CC1)C/C=C/c1ccccc1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-21-17(14-23)19-20-18(21)16-9-12-22(13-10-16)11-5-8-15-6-3-2-4-7-15/h2-8,16,23H,9-14H2,1H3/b8-5+
• InChIKey: ABBAZOYYUVAFLA-VMPITWQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3650213
• LogD (pH = 7.4): 0.40584648
• Log P: 1.3678962
• 摩尔折射率: 95.3668 cm^3
• 极化性: 35.362114 Å^3
• 极化表面积: 54.18 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: 1.59
• LOG S: -1.83
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5