2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 492698
• 分子式: C23H31FN2O3
• 平均质量: 402.5022432
• 单一同位素质量: 402.23187108
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)F)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C23H31FN2O3/c1-17-12-18(4-7-23(17)29-3)14-26-10-9-25(16-20(26)8-11-27)15-19-13-21(28-2)5-6-22(19)24/h4-7,12-13,20,27H,8-11,14-16H2,1-3H3
• InChIKey: PILKNTGGHMJWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2-fluoro-5-methoxybenzyl)-1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9087703
• LogD (pH = 7.4): 2.6547923
• Log P: 3.256641
• 摩尔折射率: 114.2753 cm^3
• 极化性: 44.042896 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -2.21
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6