2-{4-cyclopentyl-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 749079
• 分子式: C18H26F2N2O
• 平均质量: 324.4086464
• 单一同位素质量: 324.2013199
• SMILES: N1(C(CN(CC1)C1CCCC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C1CCCC1
• InChI: InChI=1S/C18H26F2N2O/c19-17-6-5-14(11-18(17)20)12-21-8-9-22(13-16(21)7-10-23)15-3-1-2-4-15/h5-6,11,15-16,23H,1-4,7-10,12-13H2
• InChIKey: XFVFYQWVHFMHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-cyclopentyl-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-cyclopentyl-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-cyclopentyl-1-(3,4-difluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3731291
• LogD (pH = 7.4): 1.2170238
• Log P: 2.8314927
• 摩尔折射率: 88.3247 cm^3
• 极化性: 33.962013 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: 3.53
• LOG S: -2.11
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5