2-cyclopropyl-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinoline-4-carboxylic acid

• ChemBase ID: 465248
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: c1(c2c(nc(c1)C1CC1)ccc(c2)c1ccc(C(N2CCOCC2)C)cc1)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)c1ccc2c(c1)c(cc(n2)C1CC1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C25H26N2O3/c1-16(27-10-12-30-13-11-27)17-2-4-18(5-3-17)20-8-9-23-21(14-20)22(25(28)29)15-24(26-23)19-6-7-19/h2-5,8-9,14-16,19H,6-7,10-13H2,1H3,(H,28,29)
• InChIKey: HDJXAHZWPRZDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-6-{4-[1-(morpholin-4-yl)ethyl]phenyl}quinoline-4-carboxylic acid
• Synonyms: 2-cyclopropyl-6-[4-(1-morpholin-4-ylethyl)phenyl]quinoline-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 116.3984 cm^3
• Polarizability: 47.522713 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.6269073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7704118
• LogD (pH = 7.4): 1.5933406
• Log P: 1.7669964

供应商提供(Chembridge)

• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 4.15
• LOG S: -5.68