N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 709906
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: n1c2c([nH]c1CCCNC(=O)c1cc(C3CNCCC3)ccc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C22H25FN4O/c23-18-8-9-19-20(13-18)27-21(26-19)7-3-11-25-22(28)16-5-1-4-15(12-16)17-6-2-10-24-14-17/h1,4-5,8-9,12-13,17,24H,2-3,6-7,10-11,14H2,(H,25,28)(H,26,27)
• InChIKey: DMLCOPBLDMLEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.915412
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4744009
• LogD (pH = 7.4): 0.50465703
• Log P: 2.9016488
• Molar Refractivity: 107.898 cm^3
• Polarizability: 42.168457 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.23
• LOG S: -4.73
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6