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

• ChemBase编号: 651365
• 分子式: C24H24FN3O
• 平均质量: 389.4652632
• 单一同位素质量: 389.19034062
• SMILES: c1(nc(cnc1C)C)c1cc(CN2CC=C(c3ccc(cc3)F)CC2)c(cc1)O
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1cc(ccc1O)c1nc(C)cnc1C
• InChI: InChI=1S/C24H24FN3O/c1-16-14-26-17(2)24(27-16)20-5-8-23(29)21(13-20)15-28-11-9-19(10-12-28)18-3-6-22(25)7-4-18/h3-9,13-14,29H,10-12,15H2,1-2H3
• InChIKey: FEIYVNFGEZPQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-2-{[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}phenol
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-2-{[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl}phenol
• 别名: 4-(3,6-dimethyl-2-pyrazinyl)-2-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.7752666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72928894
• LogD (pH = 7.4): 2.2948816
• Log P: 2.6504722
• 摩尔折射率: 113.913 cm^3
• 极化性: 44.555065 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.82
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4