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

• ChemBase编号: 677843
• 分子式: C22H28F3N3O2
• 平均质量: 423.4718296
• 单一同位素质量: 423.21336181
• SMILES: C(c1cc(N2CCN(C3CN(Cc4oc(cc4)CO)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O2/c23-22(24,25)17-3-1-4-18(13-17)27-9-11-28(12-10-27)19-5-2-8-26(14-19)15-20-6-7-21(16-29)30-20/h1,3-4,6-7,13,19,29H,2,5,8-12,14-16H2
• InChIKey: VKYYEWBBFFOSJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]furan-2-yl}methanol
• IUPAC传统名: {5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]furan-2-yl}methanol
• 别名: {5-[(3-{4-[3-(trifluoromethyl)phenyl]-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): 0.22730488
• LogD (pH = 7.4): 2.019964
• Log P: 3.2278378
• 摩尔折射率: 111.4376 cm^3
• 极化性: 41.40884 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.14
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 5