2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-5-yl)phenol

• ChemBase编号: 824070
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: c1(cc(c2cncnc2)ccc1O)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1CN1CCC(=CC1)c1ccccc1)c1cncnc1
• InChI: InChI=1S/C22H21N3O/c26-22-7-6-19(21-13-23-16-24-14-21)12-20(22)15-25-10-8-18(9-11-25)17-4-2-1-3-5-17/h1-8,12-14,16,26H,9-11,15H2
• InChIKey: AVPWLDFJLBGAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-5-yl)phenol
• IUPAC传统名: 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-(pyrimidin-5-yl)phenol
• 别名: 2-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-4-(5-pyrimidinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.921652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3418903
• LogD (pH = 7.4): 1.876057
• Log P: 2.3761919
• 摩尔折射率: 105.8637 cm^3
• 极化性: 41.45059 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: 3.48
• LOG S: -3.98
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4