2-(2-methyl-4-phenylpyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 449890
• 分子式: C22H20N2O2
• 平均质量: 344.4064
• 单一同位素质量: 344.15247789
• SMILES: N1(C(=O)c2c(c3ccccc3)ccnc2C)Cc2c(C(C1)O)cccc2
• Canonical SMILES: Cc1nccc(c1C(=O)N1CC(O)c2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C22H20N2O2/c1-15-21(19(11-12-23-15)16-7-3-2-4-8-16)22(26)24-13-17-9-5-6-10-18(17)20(25)14-24/h2-12,20,25H,13-14H2,1H3
• InChIKey: MWWBAMMTRHTXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-4-phenylpyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-(2-methyl-4-phenylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5721614
• LogD (pH = 7.4): 2.676013
• Log P: 2.6775267
• 摩尔折射率: 101.6303 cm^3
• 极化性: 40.01123 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.81
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2