(1-{1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dien-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 338125
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: n1n(cc(n1)CO)C1CCN(CC1)C/C=C/C=C/c1ccc(F)cc1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C/C=C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O/c20-17-7-5-16(6-8-17)4-2-1-3-11-23-12-9-19(10-13-23)24-14-18(15-25)21-22-24/h1-8,14,19,25H,9-13,15H2/b3-1+,4-2+
• InChIKey: JIADMKACEKOLEE-ZPUQHVIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5552935
• LogD (pH = 7.4): 1.1853101
• Log P: 2.3654647
• 摩尔折射率: 110.5294 cm^3
• 极化性: 36.68718 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.92
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6