2-(2-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 613627
• 分子式: C25H35FN2O3
• 平均质量: 430.5554032
• 单一同位素质量: 430.26317121
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2c(OCCO)cccc2)CCOC)CC1
• Canonical SMILES: COCCN(Cc1ccccc1OCCO)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H35FN2O3/c1-30-16-14-28(20-23-7-3-5-9-25(23)31-17-15-29)18-21-10-12-27(13-11-21)19-22-6-2-4-8-24(22)26/h2-9,21,29H,10-20H2,1H3
• InChIKey: RBSRRXYXRANHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}phenoxy)ethanol
• 别名: 2-(2-{[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4517236
• LogD (pH = 7.4): 0.97541916
• Log P: 3.3744757
• 摩尔折射率: 123.4978 cm^3
• 极化性: 47.81762 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -1.75
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11