2-[1-(cyclohexylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 690239
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)OC)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H36N2O3/c1-26-21-9-8-19(14-22(21)27-2)15-23-11-12-24(20(17-23)10-13-25)16-18-6-4-3-5-7-18/h8-9,14,18,20,25H,3-7,10-13,15-17H2,1-2H3
• InChIKey: WPKBUSWSJRQOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclohexylmethyl)-4-(3,4-dimethoxybenzyl)-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): -0.3690005
• LogD (pH = 7.4): 0.98792213
• Log P: 2.9903276
• 摩尔折射率: 110.1501 cm^3
• 极化性: 43.36107 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -1.18
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6