2-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 552716
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1n(cc(n1)CCO)C1CCN(CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c19-16-5-3-15(4-6-16)2-1-10-22-11-7-18(8-12-22)23-14-17(9-13-24)20-21-23/h1-6,14,18,24H,7-13H2/b2-1+
• InChIKey: ICBBNQTUAZZDBK-OWOJBTEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52610105
• LogD (pH = 7.4): 1.2475653
• Log P: 2.0752618
• 摩尔折射率: 104.9102 cm^3
• 极化性: 35.0207 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: 0.83
• LOG S: -1.31
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6