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

• ChemBase编号: 690698
• 分子式: C23H22N2O
• 平均质量: 342.43358
• 单一同位素质量: 342.17321333
• SMILES: c1(cc(ccc1O)c1cnccc1)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1CN1CCC(=CC1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C23H22N2O/c26-23-9-8-20(21-7-4-12-24-16-21)15-22(23)17-25-13-10-19(11-14-25)18-5-2-1-3-6-18/h1-10,12,15-16,26H,11,13-14,17H2
• InChIKey: NZYPNVCFHYLEDS-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-(pyridin-3-yl)phenol
• IUPAC传统名: 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-(pyridin-3-yl)phenol
• 别名: 2-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-4-(3-pyridinyl)phenol

理论计算性质

JChem

• Acid pKa: 8.055439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94949794
• LogD (pH = 7.4): 2.4998803
• Log P: 3.1122303
• 摩尔折射率: 107.0425 cm^3
• 极化性: 42.38612 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.66
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4