2-{1-cyclopentyl-4-[(2-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 864216
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(C(CN(Cc2c(F)cccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccccc1F
• InChI: InChI=1S/C18H27FN2O/c19-18-8-4-1-5-15(18)13-20-10-11-21(16-6-2-3-7-16)17(14-20)9-12-22/h1,4-5,8,16-17,22H,2-3,6-7,9-14H2
• InChIKey: ZFGSMDJNLHNRGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(2-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(2-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(2-fluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5476449
• LogD (pH = 7.4): 1.0102298
• Log P: 2.6887908
• 摩尔折射率: 88.1083 cm^3
• 极化性: 34.286827 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -1.56
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5