1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(3-fluorophenyl)piperidin-3-amine

• ChemBase ID: 767701
• Molecular Formular: C17H23FN4
• Molecular Mass: 302.3897232
• Monoisotopic Mass: 302.19067498
• SMILES: c1(n(ccn1)CC)CN1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C17H23FN4/c1-2-22-10-8-19-17(22)13-21-9-4-7-16(12-21)20-15-6-3-5-14(18)11-15/h3,5-6,8,10-11,16,20H,2,4,7,9,12-13H2,1H3
• InChIKey: BFYBICKWNAZTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(3-fluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-[(1-ethylimidazol-2-yl)methyl]-N-(3-fluorophenyl)piperidin-3-amine
• Synonyms: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(3-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.984438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7345728
• LogD (pH = 7.4): 2.122845
• Log P: 2.3325884
• Molar Refractivity: 88.2382 cm^3
• Polarizability: 32.97527 Å^3
• Polar Surface Area: 33.09 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: 3.0
• LOG S: -3.57
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4