2-{4-[1-(2-fluorophenyl)piperidin-4-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 639747
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: N1(C(CN(C2CCN(c3c(F)cccc3)CC2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H32FN3O2/c1-18-6-7-21(29-18)17-27-14-13-26(16-20(27)10-15-28)19-8-11-25(12-9-19)23-5-3-2-4-22(23)24/h2-7,19-20,28H,8-17H2,1H3
• InChIKey: COQSQMNJMCDNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-fluorophenyl)piperidin-4-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(2-fluorophenyl)piperidin-4-yl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[1-(2-fluorophenyl)-4-piperidinyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32904398
• LogD (pH = 7.4): 1.4296366
• Log P: 2.5118232
• 摩尔折射率: 115.1853 cm^3
• 极化性: 43.659317 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: 4.01
• LOG S: -3.57
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6