2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 338387
• 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)OCC)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C22H37N3O3/c1-4-28-22-15-18(5-6-21(22)27-3)16-24-12-13-25(20(17-24)9-14-26)19-7-10-23(2)11-8-19/h5-6,15,19-20,26H,4,7-14,16-17H2,1-3H3
• InChIKey: GACNAEDAEAYZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3-ethoxy-4-methoxybenzyl)-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): -3.9196448
• LogD (pH = 7.4): -0.861014
• Log P: 1.2596585
• 摩尔折射率: 114.6048 cm^3
• 极化性: 44.886837 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: 1.98
• LOG S: 0.04
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5