N-(2-fluoro-5-methylphenyl)-N'-(pyridin-4-ylmethyl)butanediamide

• ChemBase编号: 338758
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(NC(=O)CCC(=O)NCc2ccncc2)c(ccc(c1)C)F
• Canonical SMILES: O=C(NCc1ccncc1)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C17H18FN3O2/c1-12-2-3-14(18)15(10-12)21-17(23)5-4-16(22)20-11-13-6-8-19-9-7-13/h2-3,6-10H,4-5,11H2,1H3,(H,20,22)(H,21,23)
• InChIKey: QRCBMOURNUKAPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-N'-(pyridin-4-ylmethyl)butanediamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-N'-(pyridin-4-ylmethyl)succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-(pyridin-4-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.957563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.505789
• LogD (pH = 7.4): 1.6138439
• Log P: 1.6154764
• 摩尔折射率: 86.2465 cm^3
• 极化性: 32.08319 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.2
• LOG S: -1.22
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6