N-[2-(dimethylamino)ethyl]-3-fluoro-N-[(2-methylphenyl)methyl]pyridine-4-carboxamide

• ChemBase编号: 675106
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: C(=O)(c1c(F)cncc1)N(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccncc1F)Cc1ccccc1C)C
• InChI: InChI=1S/C18H22FN3O/c1-14-6-4-5-7-15(14)13-22(11-10-21(2)3)18(23)16-8-9-20-12-17(16)19/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: CZWZXIJLFNIURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-fluoro-N-[(2-methylphenyl)methyl]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-fluoro-N-[(2-methylphenyl)methyl]pyridine-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-3-fluoro-N-(2-methylbenzyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4010979
• LogD (pH = 7.4): 1.3543917
• Log P: 2.4528067
• 摩尔折射率: 90.6622 cm^3
• 极化性: 34.006676 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.84
• LOG S: -3.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6