3-{1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase ID: 347812
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C22H25FN4O/c23-17-7-8-19-20(14-17)26-21(25-19)15-27-12-10-16(11-13-27)6-9-22(28)24-18-4-2-1-3-5-18/h1-5,7-8,14,16H,6,9-13,15H2,(H,24,28)(H,25,26)
• InChIKey: IIGXWDCNVJIHKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC Traditional name: 3-{1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• Synonyms: 3-{1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-piperidinyl}-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6011647
• LogD (pH = 7.4): 3.220615
• Log P: 3.5573518
• Molar Refractivity: 108.8899 cm^3
• Polarizability: 42.45678 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.8
• LOG S: -4.93
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6