(2-ethoxy-5-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}phenyl)methanol

• ChemBase编号: 585121
• 分子式: C26H37FN2O3
• 平均质量: 444.5819832
• 单一同位素质量: 444.27882127
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2cc(c(cc2)OCC)CO)CCOC)CC1
• Canonical SMILES: COCCN(Cc1ccc(c(c1)CO)OCC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H37FN2O3/c1-3-32-26-9-8-22(16-24(26)20-30)18-29(14-15-31-2)17-21-10-12-28(13-11-21)19-23-6-4-5-7-25(23)27/h4-9,16,21,30H,3,10-15,17-20H2,1-2H3
• InChIKey: UYLUUYRROBLEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}phenyl)methanol
• 别名: (2-ethoxy-5-{[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3932285
• LogD (pH = 7.4): 0.7804692
• Log P: 3.6540358
• 摩尔折射率: 128.77 cm^3
• 极化性: 49.652756 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: 4.1
• LOG S: -2.57
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9