4-(2,5-dimethoxyphenyl)-2-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}phenol

• ChemBase编号: 642469
• 分子式: C26H26FNO3
• 平均质量: 419.4879432
• 单一同位素质量: 419.18967192
• SMILES: c1(cc(c2c(ccc(c2)OC)OC)ccc1O)CN1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1ccc(cc1c1ccc(c(c1)CN1CCC(=CC1)c1ccc(cc1)F)O)OC
• InChI: InChI=1S/C26H26FNO3/c1-30-23-8-10-26(31-2)24(16-23)20-5-9-25(29)21(15-20)17-28-13-11-19(12-14-28)18-3-6-22(27)7-4-18/h3-11,15-16,29H,12-14,17H2,1-2H3
• InChIKey: BTYQMSBHOBXIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-2-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}phenol
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-2-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}phenol
• 别名: 3-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}-2',5'-dimethoxy-4-biphenylol

理论计算性质

JChem

• Acid pKa: 7.996319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1003826
• LogD (pH = 7.4): 3.6561427
• Log P: 4.1976275
• 摩尔折射率: 122.3422 cm^3
• 极化性: 47.84705 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.29
• LOG S: -5.64
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4