[5-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 843168
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C2CN(Cc3oc(cc3)CO)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H28FN3O2/c22-17-3-5-18(6-4-17)24-10-12-25(13-11-24)19-2-1-9-23(14-19)15-20-7-8-21(16-26)27-20/h3-8,19,26H,1-2,9-16H2
• InChIKey: YTCRVELGTVIFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)furan-2-yl]methanol
• 别名: [5-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.726014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49919727
• LogD (pH = 7.4): 1.2932565
• Log P: 2.4926913
• 摩尔折射率: 105.6803 cm^3
• 极化性: 40.050255 Å^3
• 极化表面积: 43.09 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: 2.36
• LOG S: -3.05
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 5