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

• ChemBase编号: 329563
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)C)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C24H34N2O3/c1-18-13-20(5-7-23(18)28-3)15-25-10-11-26(22(17-25)9-12-27)16-21-6-8-24(29-4)19(2)14-21/h5-8,13-14,22,27H,9-12,15-17H2,1-4H3
• InChIKey: ASLQLRLBGIIMRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,4-bis[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1,4-bis[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1,4-bis(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): 0.912072
• LogD (pH = 7.4): 2.6847627
• Log P: 3.6273603
• 摩尔折射率: 119.1001 cm^3
• 极化性: 46.17027 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: 4.61
• LOG S: -1.95
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6