3-[(4-fluorophenyl)formamido]-N-{3-[(pyridin-3-yl)amino]propyl}propanamide

• ChemBase编号: 834650
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NCCCNc1cnccc1
• Canonical SMILES: O=C(CCNC(=O)c1ccc(cc1)F)NCCCNc1cccnc1
• InChI: InChI=1S/C18H21FN4O2/c19-15-6-4-14(5-7-15)18(25)23-12-8-17(24)22-11-2-10-21-16-3-1-9-20-13-16/h1,3-7,9,13,21H,2,8,10-12H2,(H,22,24)(H,23,25)
• InChIKey: HWKWWKBUFFGYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-{3-[(pyridin-3-yl)amino]propyl}propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[3-(pyridin-3-ylamino)propyl]propanamide
• 别名: 4-fluoro-N-(3-oxo-3-{[3-(pyridin-3-ylamino)propyl]amino}propyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.46367
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.12958063
• LogD (pH = 7.4): 0.43239096
• Log P: 0.43877992
• 摩尔折射率: 94.7437 cm^3
• 极化性: 34.95068 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.68
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 9