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

• ChemBase编号: 481267
• 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)COC)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C23H38N2O3/c1-27-18-21-14-20(8-9-23(21)28-2)15-24-11-12-25(22(17-24)10-13-26)16-19-6-4-3-5-7-19/h8-9,14,19,22,26H,3-7,10-13,15-18H2,1-2H3
• InChIKey: GBLKZRIASYNETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[4-methoxy-3-(methoxymethyl)benzyl]-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): -0.33939657
• LogD (pH = 7.4): 1.0085932
• Log P: 3.0237758
• 摩尔折射率: 115.254 cm^3
• 极化性: 45.21326 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: 4.34
• LOG S: -1.56
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7