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

• ChemBase编号: 459960
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C(CN(Cc2ccc(C#C)cc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C24H30N2O2/c1-4-20-5-7-21(8-6-20)16-25-12-13-26(23(18-25)11-14-27)17-22-9-10-24(28-3)19(2)15-22/h1,5-10,15,23,27H,11-14,16-18H2,2-3H3
• InChIKey: KFLUZSATEYENBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethynylphenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-ethynylphenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(4-ethynylbenzyl)-1-(4-methoxy-3-methylbenzyl)-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): 0.7039756
• LogD (pH = 7.4): 2.476489
• Log P: 3.4224455
• 摩尔折射率: 112.768 cm^3
• 极化性: 44.480965 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: 4.46
• LOG S: -2.21
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7