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

• ChemBase编号: 761950
• 分子式: C24H40N2O3
• 平均质量: 404.586
• 单一同位素质量: 404.30389315
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)COCC)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(c(c1)COCC)OC
• InChI: InChI=1S/C24H40N2O3/c1-3-29-19-22-15-21(9-10-24(22)28-2)16-25-12-13-26(23(18-25)11-14-27)17-20-7-5-4-6-8-20/h9-10,15,20,23,27H,3-8,11-14,16-19H2,1-2H3
• InChIKey: IUCOADGZYWEGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[3-(ethoxymethyl)-4-methoxybenzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.017412879
• LogD (pH = 7.4): 1.3654063
• Log P: 3.3805838
• 摩尔折射率: 120.0026 cm^3
• 极化性: 47.056946 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.87
• LOG S: -1.91
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7