2-{4-[(4-ethynylphenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 551963
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2ccc(C#C)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C23H27FN2O2/c1-3-18-4-6-19(7-5-18)15-25-11-12-26(21(17-25)10-13-27)16-20-8-9-22(28-2)14-23(20)24/h1,4-9,14,21,27H,10-13,15-17H2,2H3
• InChIKey: WIDRSGSYYJIVGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethynylphenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-ethynylphenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(4-ethynylbenzyl)-1-(2-fluoro-4-methoxybenzyl)-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): 0.70579034
• LogD (pH = 7.4): 2.451443
• Log P: 3.051726
• 摩尔折射率: 107.9432 cm^3
• 极化性: 42.333706 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.25
• LOG S: -1.62
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7