2-{1-cyclopentyl-4-[8-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 787653
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c22-21(23,24)18-7-3-6-17-19(8-10-25-20(17)18)26-11-12-27(15-4-1-2-5-15)16(14-26)9-13-28/h3,6-8,10,15-16,28H,1-2,4-5,9,11-14H2
• InChIKey: WOKORVOSMIFUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[8-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[8-(trifluoromethyl)quinolin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[8-(trifluoromethyl)-4-quinolinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15999155
• LogD (pH = 7.4): 2.1068158
• Log P: 3.748239
• 摩尔折射率: 103.6728 cm^3
• 极化性: 39.958668 Å^3
• 极化表面积: 39.6 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: 3.51
• LOG S: -4.06
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5