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

• ChemBase编号: 475982
• 分子式: C22H20FN3O
• 平均质量: 361.4121032
• 单一同位素质量: 361.1590405
• SMILES: c1(cc(c2nccnc2)ccc1O)CN1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1cc(ccc1O)c1cnccn1
• InChI: InChI=1S/C22H20FN3O/c23-20-4-1-16(2-5-20)17-7-11-26(12-8-17)15-19-13-18(3-6-22(19)27)21-14-24-9-10-25-21/h1-7,9-10,13-14,27H,8,11-12,15H2
• InChIKey: RSNJNYDFUIGQNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7414136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48177698
• LogD (pH = 7.4): 2.04494
• Log P: 2.3740413
• 摩尔折射率: 104.73 cm^3
• 极化性: 41.0229 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: 3.84
• LOG S: -4.61
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4