N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 556216
• Molecular Formular: C18H25FN4O
• Molecular Mass: 332.4157032
• Monoisotopic Mass: 332.20123966
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C18H25FN4O/c1-22-10-4-3-5-14(22)7-9-18(24)23(2)12-17-20-15-8-6-13(19)11-16(15)21-17/h6,8,11,14H,3-5,7,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: SJJYDNRUUUTQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-(1-methyl-2-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.078478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5344094
• LogD (pH = 7.4): -0.022497864
• Log P: 1.8426013
• Molar Refractivity: 92.0214 cm^3
• Polarizability: 36.553658 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.5
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5