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

• ChemBase编号: 406788
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: C1(C(=O)N2CC(N(Cc3ccc(F)cc3)CC2)CCO)(CC1)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C23H27FN2O2/c24-20-8-6-18(7-9-20)16-25-13-14-26(17-21(25)10-15-27)22(28)23(11-12-23)19-4-2-1-3-5-19/h1-9,21,27H,10-17H2
• InChIKey: SEIJEILGEPRFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-(1-phenylcyclopropanecarbonyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-(1-phenylcyclopropanecarbonyl)piperazin-2-yl}ethanol
• 别名: 2-{1-(4-fluorobenzyl)-4-[(1-phenylcyclopropyl)carbonyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.049436
• LogD (pH = 7.4): 2.9859607
• Log P: 3.0305977
• 摩尔折射率: 107.9615 cm^3
• 极化性: 41.720936 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.28
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6