({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(4,4,4-trifluorobutyl)amine

• ChemBase编号: 573723
• 分子式: C20H30F4N2O
• 平均质量: 390.4586128
• 单一同位素质量: 390.22942647
• SMILES: C(F)(F)(F)CCCN(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(CC1CCN(CC1)Cc1ccccc1F)CCCC(F)(F)F
• InChI: InChI=1S/C20H30F4N2O/c1-27-14-13-25(10-4-9-20(22,23)24)15-17-7-11-26(12-8-17)16-18-5-2-3-6-19(18)21/h2-3,5-6,17H,4,7-16H2,1H3
• InChIKey: SQVPPBUWLAWLQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(4,4,4-trifluorobutyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(4,4,4-trifluorobutyl)amine
• 别名: 4,4,4-trifluoro-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-1-butanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1759353
• LogD (pH = 7.4): 0.30182806
• Log P: 4.0118365
• 摩尔折射率: 100.7866 cm^3
• 极化性: 37.983334 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.56
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 9