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

• ChemBase编号: 609688
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(CC1)CC#Cc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CC#Cc2ccccc2)CCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C25H32N2O2/c1-20-21(2)25(29-3)12-11-23(20)18-27-16-15-26(19-24(27)13-17-28)14-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-12,24,28H,13-19H2,1-3H3
• InChIKey: AVKLNWNUJIMKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-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): 1.6358919
• LogD (pH = 7.4): 3.4100928
• Log P: 4.2588754
• 摩尔折射率: 118.2688 cm^3
• 极化性: 46.25191 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: 4.47
• LOG S: -3.14
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7