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

• ChemBase编号: 846555
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3oc(cc3)CO)CCC2)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H28FN3O2/c22-20-5-1-2-6-21(20)25-12-10-24(11-13-25)17-4-3-9-23(14-17)15-18-7-8-19(16-26)27-18/h1-2,5-8,17,26H,3-4,9-16H2
• InChIKey: BDUMZLXIQVKKMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40302214
• LogD (pH = 7.4): 1.3792641
• Log P: 2.4926913
• 摩尔折射率: 105.6803 cm^3
• 极化性: 40.05154 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: -2.92
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 5