4-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 346606
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: N1(C2CN(Cc3ccc(cc3)O)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H28FN3O/c23-19-5-7-20(8-6-19)25-12-14-26(15-13-25)21-2-1-11-24(17-21)16-18-3-9-22(27)10-4-18/h3-10,21,27H,1-2,11-17H2
• InChIKey: RKBBMYYVJRWFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 4-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.617526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65975875
• LogD (pH = 7.4): 2.3854508
• Log P: 3.562139
• 摩尔折射率: 108.5769 cm^3
• 极化性: 41.32475 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.42
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4