7-fluoro-2-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 567160
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C21H23FN4O/c1-15-13-19(18-4-3-17(22)14-20(18)24-15)21(27)25-10-5-16(6-11-25)7-12-26-9-2-8-23-26/h2-4,8-9,13-14,16H,5-7,10-12H2,1H3
• InChIKey: VKCDFADYUHOIJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoline
• IUPAC Traditional name: 7-fluoro-2-methyl-4-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}quinoline
• Synonyms: 7-fluoro-2-methyl-4-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.766636
• LogD (pH = 7.4): 2.767907
• Log P: 2.767923
• Molar Refractivity: 113.5794 cm^3
• Polarizability: 39.674866 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -3.65
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4