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

• ChemBase编号: 564444
• 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(CC1CN(CCc2c(F)cccc2)CCC1)C)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C25H35FN2O2/c1-3-30-25-11-10-20(15-23(25)19-29)16-27(2)17-21-7-6-13-28(18-21)14-12-22-8-4-5-9-24(22)26/h4-5,8-11,15,21,29H,3,6-7,12-14,16-19H2,1-2H3
• InChIKey: VEUPSVIUFRUMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenyl)methanol
• 别名: (2-ethoxy-5-{[({1-[2-(2-fluorophenyl)ethyl]-3-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): -1.2789465
• LogD (pH = 7.4): 1.4648055
• Log P: 4.0312295
• 摩尔折射率: 122.3827 cm^3
• 极化性: 47.04917 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: -3.85
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8