N'-(3-fluorophenyl)-N-[(1-propylpiperidin-3-yl)methyl]ethanediamide

• ChemBase编号: 323874
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: C(=O)(C(=O)NCC1CN(CCC1)CCC)Nc1cc(F)ccc1
• Canonical SMILES: CCCN1CCCC(C1)CNC(=O)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C17H24FN3O2/c1-2-8-21-9-4-5-13(12-21)11-19-16(22)17(23)20-15-7-3-6-14(18)10-15/h3,6-7,10,13H,2,4-5,8-9,11-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: ZCYFWNCDHXJDJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.98026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2530686
• LogD (pH = 7.4): 0.012345335
• Log P: 1.9658929
• 摩尔折射率: 89.0941 cm^3
• 极化性: 33.467197 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: 2.84
• LOG S: -3.97
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6