(2-ethoxy-5-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenyl)methanol

• ChemBase编号: 642417
• 分子式: C25H35FN2O2
• 平均质量: 414.5560032
• 单一同位素质量: 414.26825659
• SMILES: c1(c(ccc(c1)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C25H35FN2O2/c1-3-30-25-8-7-22(15-23(25)19-29)18-27(2)17-21-10-13-28(14-11-21)12-9-20-5-4-6-24(26)16-20/h4-8,15-16,21,29H,3,9-14,17-19H2,1-2H3
• InChIKey: UWZWGYWGIRHIPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenyl)methanol
• 别名: (2-ethoxy-5-{[({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.507977
• LogD (pH = 7.4): 0.39532602
• Log P: 3.9896727
• 摩尔折射率: 122.4815 cm^3
• 极化性: 47.047794 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.99
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8