4-({1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)butan-1-ol

• ChemBase编号: 552271
• 分子式: C21H27FN2O
• 平均质量: 342.4502832
• 单一同位素质量: 342.21074171
• SMILES: N1(c2ccc(c3cc(F)ccc3)cc2)CCC(CC1)NCCCCO
• Canonical SMILES: OCCCCNC1CCN(CC1)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C21H27FN2O/c22-19-5-3-4-18(16-19)17-6-8-21(9-7-17)24-13-10-20(11-14-24)23-12-1-2-15-25/h3-9,16,20,23,25H,1-2,10-15H2
• InChIKey: CUWQWIWANPRLHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)butan-1-ol
• IUPAC传统名: 4-({1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl}amino)butan-1-ol
• 别名: 4-{[1-(3'-fluorobiphenyl-4-yl)piperidin-4-yl]amino}butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.972578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16566557
• LogD (pH = 7.4): 0.6919097
• Log P: 3.4021955
• 摩尔折射率: 101.7979 cm^3
• 极化性: 40.072247 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.32
• LOG S: -3.53
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7