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

• ChemBase编号: 530295
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(C(CN(Cc2ccc(OC(C)C)cc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C23H31FN2O2/c1-18(2)28-23-9-5-19(6-10-23)15-25-12-13-26(22(17-25)11-14-27)16-20-3-7-21(24)8-4-20/h3-10,18,22,27H,11-17H2,1-2H3
• InChIKey: WPIRZRZDFZQBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-{[4-(propan-2-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-[(4-isopropoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(4-fluorobenzyl)-4-(4-isopropoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2128463
• LogD (pH = 7.4): 2.9766448
• Log P: 3.6742737
• 摩尔折射率: 111.9383 cm^3
• 极化性: 43.44281 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -2.33
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7