5-fluoro-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3,8-dimethylquinoline

• ChemBase ID: 701296
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: c1(nc2c(cc1C)c(ccc2C)F)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C22H27FN4O/c1-15-6-7-19(23)18-13-16(2)21(25-20(15)18)27-9-4-5-17(14-27)22-24-8-10-26(22)11-12-28-3/h6-8,10,13,17H,4-5,9,11-12,14H2,1-3H3
• InChIKey: WPBYLHJOTXQXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3,8-dimethylquinoline
• IUPAC Traditional name: 5-fluoro-2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3,8-dimethylquinoline
• Synonyms: 5-fluoro-2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3,8-dimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.220541
• LogD (pH = 7.4): 4.490788
• Log P: 4.6098514
• Molar Refractivity: 109.9981 cm^3
• Polarizability: 42.199184 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.35
• LOG S: -4.0
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5