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

• ChemBase编号: 476540
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C(CN(CC1)CC#Cc1ccccc1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CC#Cc2ccccc2)CCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C24H30N2O2/c1-20-17-22(10-11-24(20)28-2)18-26-15-14-25(19-23(26)12-16-27)13-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-11,17,23,27H,12-16,18-19H2,1-2H3
• InChIKey: NMIRJINEXSUNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-4-(3-phenyl-2-propyn-1-yl)-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): 1.3187089
• LogD (pH = 7.4): 3.077811
• Log P: 3.7454543
• 摩尔折射率: 113.2276 cm^3
• 极化性: 44.485493 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: 4.07
• LOG S: -3.06
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7