4-(3-fluorophenyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 387981
• 分子式: C21H19FN2O
• 平均质量: 334.3867632
• 单一同位素质量: 334.14814146
• SMILES: C(=O)(N(C(c1ccncc1)C)C)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C21H19FN2O/c1-15(16-10-12-23-13-11-16)24(2)21(25)18-8-6-17(7-9-18)19-4-3-5-20(22)14-19/h3-15H,1-2H3
• InChIKey: NHBXNSPMRBVHTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-fluorophenyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]benzamide
• 别名: 3'-fluoro-N-methyl-N-(1-pyridin-4-ylethyl)biphenyl-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8763235
• LogD (pH = 7.4): 3.9829454
• Log P: 3.9845412
• 摩尔折射率: 97.1569 cm^3
• 极化性: 37.98441 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.68
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4