N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-4-phenylpyridine-3-carboxamide

• ChemBase编号: 577251
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCO)c(c2ccccc2)ccnc1C
• Canonical SMILES: OCCN(C(=O)c1c(C)nccc1c1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C22H21FN2O2/c1-16-21(19(11-12-24-16)17-7-3-2-4-8-17)22(27)25(13-14-26)15-18-9-5-6-10-20(18)23/h2-12,26H,13-15H2,1H3
• InChIKey: CDPLVFFBTDNBAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-4-phenylpyridine-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-4-phenylpyridine-3-carboxamide
• 别名: N-(2-fluorobenzyl)-N-(2-hydroxyethyl)-2-methyl-4-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.57295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9038408
• LogD (pH = 7.4): 3.0077202
• Log P: 3.0092344
• 摩尔折射率: 103.6219 cm^3
• 极化性: 40.361893 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.1
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6