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

• ChemBase编号: 352196
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: N1(C(CN(Cc2cc(c(cc2)OCC)CO)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C25H36N2O4/c1-4-31-25-8-6-21(14-22(25)18-29)15-26-10-11-27(23(17-26)9-12-28)16-20-5-7-24(30-3)19(2)13-20/h5-8,13-14,23,28-29H,4,9-12,15-18H2,1-3H3
• InChIKey: QGJZTMJWDPTNFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-[4-ethoxy-3-(hydroxymethyl)benzyl]-1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.649725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10582504
• LogD (pH = 7.4): 1.87985
• Log P: 2.703397
• 摩尔折射率: 125.6234 cm^3
• 极化性: 48.69143 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.6
• LOG S: -1.74
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7