N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 527447
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCCOC)cc(c(nc1)C)C
• Canonical SMILES: COCCCN(C(=O)c1cnc(c(c1)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O2/c1-14-11-17(12-21-15(14)2)19(23)22(9-4-10-24-3)13-16-5-7-18(20)8-6-16/h5-8,11-12H,4,9-10,13H2,1-3H3
• InChIKey: QWVULQDKDOTHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-5,6-dimethylpyridine-3-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-5,6-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5034666
• LogD (pH = 7.4): 2.5774794
• Log P: 2.5785167
• 摩尔折射率: 93.1435 cm^3
• 极化性: 34.946037 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.52
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7