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

• ChemBase编号: 406751
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1n(cc(n1)CCO)C1CCN(C2CCN(c3ccc(cc3)F)CC2)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN5O/c21-16-1-3-18(4-2-16)24-10-5-19(6-11-24)25-12-7-20(8-13-25)26-15-17(9-14-27)22-23-26/h1-4,15,19-20,27H,5-14H2
• InChIKey: WETYCPHFNSUALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[1-(4-fluorophenyl)piperidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{1-[1-(4-fluorophenyl)piperidin-4-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-{1-[1'-(4-fluorophenyl)-1,4'-bipiperidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7131191
• LogD (pH = 7.4): -0.38212553
• Log P: 1.6587993
• 摩尔折射率: 115.9286 cm^3
• 极化性: 39.297657 Å^3
• 极化表面积: 57.42 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: 0.72
• LOG S: -1.53
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5