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

• ChemBase编号: 477457
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(CN(CC2CCCCC2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)CC1CCCCC1
• InChI: InChI=1S/C21H34N2O2/c1-25-21-9-5-8-19(14-21)16-23-12-11-22(17-20(23)10-13-24)15-18-6-3-2-4-7-18/h5,8-9,14,18,20,24H,2-4,6-7,10-13,15-17H2,1H3
• InChIKey: NYLVWZXCJMWYKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18687478
• LogD (pH = 7.4): 1.2258015
• Log P: 3.147999
• 摩尔折射率: 103.6869 cm^3
• 极化性: 40.85417 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -2.28
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6