N-(3-fluorophenyl)-N'-[(1-methylpiperidin-3-yl)methyl]butanediamide

• ChemBase编号: 579008
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(CC(CNC(=O)CCC(=O)Nc2cc(F)ccc2)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)CCC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C17H24FN3O2/c1-21-9-3-4-13(12-21)11-19-16(22)7-8-17(23)20-15-6-2-5-14(18)10-15/h2,5-6,10,13H,3-4,7-9,11-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: YBKDKEMHLVPZDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-N'-[(1-methylpiperidin-3-yl)methyl]butanediamide
• IUPAC传统名: N-(3-fluorophenyl)-N'-[(1-methylpiperidin-3-yl)methyl]succinamide
• 别名: N-(3-fluorophenyl)-N'-[(1-methylpiperidin-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.613217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.043162
• LogD (pH = 7.4): -0.42096853
• Log P: 1.1242179
• 摩尔折射率: 88.9199 cm^3
• 极化性: 33.468 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.48
• LOG S: -2.81
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6