2-{1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 545485
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C18H25F3N2O/c19-16-5-6-17(20)18(21)15(16)12-22-8-9-23(13-3-1-2-4-13)14(11-22)7-10-24/h5-6,13-14,24H,1-4,7-12H2
• InChIKey: VYNIXHYYOWOCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(2,3,6-trifluorobenzyl)-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): -0.12969804
• LogD (pH = 7.4): 1.5361598
• Log P: 2.9741945
• 摩尔折射率: 88.5411 cm^3
• 极化性: 33.690006 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: 3.73
• LOG S: -2.08
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5