2-{1-[(4-fluorophenyl)methyl]-4-(6-phenylpyridazin-3-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 494195
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: N1(c2nnc(cc2)c2ccccc2)CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C23H25FN4O/c24-20-8-6-18(7-9-20)16-27-13-14-28(17-21(27)12-15-29)23-11-10-22(25-26-23)19-4-2-1-3-5-19/h1-11,21,29H,12-17H2
• InChIKey: WFHWADDJIPKRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-(6-phenylpyridazin-3-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-(6-phenylpyridazin-3-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-fluorobenzyl)-4-(6-phenyl-3-pyridazinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.009348
• LogD (pH = 7.4): 3.4646914
• Log P: 3.6553
• 摩尔折射率: 114.9777 cm^3
• 极化性: 44.185696 Å^3
• 极化表面积: 52.49 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: 2.65
• LOG S: -3.32
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6