2-[1-(cyclohexylmethyl)-4-[2-(4-fluorophenoxy)ethyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 427445
• 分子式: C21H33FN2O2
• 平均质量: 364.4973232
• 单一同位素质量: 364.25260653
• SMILES: N1(C(CN(CC1)CCOc1ccc(F)cc1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCOc2ccc(cc2)F)CCN1CC1CCCCC1
• InChI: InChI=1S/C21H33FN2O2/c22-19-6-8-21(9-7-19)26-15-13-23-11-12-24(20(17-23)10-14-25)16-18-4-2-1-3-5-18/h6-9,18,20,25H,1-5,10-17H2
• InChIKey: GVCTWBQSDASMIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[2-(4-fluorophenoxy)ethyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[2-(4-fluorophenoxy)ethyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[2-(4-fluorophenoxy)ethyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025373757
• LogD (pH = 7.4): 1.4216915
• Log P: 3.3679488
• 摩尔折射率: 103.3797 cm^3
• 极化性: 40.493217 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.76
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8