2-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 644773
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)COC)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C22H37N3O3/c1-23-9-6-20(7-10-23)25-12-11-24(16-21(25)8-13-26)15-18-4-5-22(28-3)19(14-18)17-27-2/h4-5,14,20-21,26H,6-13,15-17H2,1-3H3
• InChIKey: HIBORTYTJITDMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3531103
• LogD (pH = 7.4): -1.2497064
• Log P: 0.93629855
• 摩尔折射率: 114.9601 cm^3
• 极化性: 44.89574 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: 0.18
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 6