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

• ChemBase编号: 653244
• 分子式: C23H38N2O3
• 平均质量: 390.55942
• 单一同位素质量: 390.28824309
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)COCC)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(c(c1)COCC)OC
• InChI: InChI=1S/C23H38N2O3/c1-3-28-18-20-15-19(9-10-23(20)27-2)16-24-12-13-25(22(17-24)11-14-26)21-7-5-4-6-8-21/h9-10,15,21-22,26H,3-8,11-14,16-18H2,1-2H3
• InChIKey: QIIAUSXYTNPLJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30203226
• LogD (pH = 7.4): 1.0348173
• Log P: 3.0655708
• 摩尔折射率: 115.2718 cm^3
• 极化性: 45.213257 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -1.71
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6