7-fluoro-4-methyl-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline

• ChemBase ID: 462603
• Molecular Formular: C21H25FN4
• Molecular Mass: 352.4484032
• Monoisotopic Mass: 352.20632504
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2nc3c(c(c2)C)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H25FN4/c1-14(2)26-10-8-23-21(26)16-5-4-9-25(13-16)20-11-15(3)18-7-6-17(22)12-19(18)24-20/h6-8,10-12,14,16H,4-5,9,13H2,1-3H3
• InChIKey: HEWJHLODLTWUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-methyl-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline
• IUPAC Traditional name: 7-fluoro-2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-4-methylquinoline
• Synonyms: 7-fluoro-2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-4-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3527954
• LogD (pH = 7.4): 4.7906547
• Log P: 4.9167886
• Molar Refractivity: 103.0808 cm^3
• Polarizability: 39.742104 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.74
• LOG S: -4.11
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3