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

• ChemBase编号: 590384
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1n(cc(n1)CO)C1CCN(CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O/c18-15-5-3-14(4-6-15)2-1-9-21-10-7-17(8-11-21)22-12-16(13-23)19-20-22/h1-6,12,17,23H,7-11,13H2/b2-1+
• InChIKey: MEOHTTQHWYGGGI-OWOJBTEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71184164
• LogD (pH = 7.4): 1.0596036
• Log P: 1.838249
• 摩尔折射率: 100.2108 cm^3
• 极化性: 33.255352 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: 0.83
• LOG S: -1.21
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5