3-(8-methylquinolin-5-yl)-1-[(3R)-piperidin-3-yl]urea

• ChemBase ID: 586782
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: C(=O)(Nc1c2c(nccc2)c(cc1)C)N[C@H]1CNCCC1
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)C)N[C@@H]1CCCNC1
• InChI: InChI=1S/C16H20N4O/c1-11-6-7-14(13-5-3-9-18-15(11)13)20-16(21)19-12-4-2-8-17-10-12/h3,5-7,9,12,17H,2,4,8,10H2,1H3,(H2,19,20,21)/t12-/m1/s1
• InChIKey: NQVVZPCFMVROIQ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(8-methylquinolin-5-yl)-1-[(3R)-piperidin-3-yl]urea
• IUPAC Traditional name: 3-(8-methylquinolin-5-yl)-1-[(3R)-piperidin-3-yl]urea
• Synonyms: N-(8-methylquinolin-5-yl)-N'-[(3R)-piperidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.971888
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3239757
• LogD (pH = 7.4): -0.22102734
• Log P: 1.8733239
• Molar Refractivity: 83.3925 cm^3
• Polarizability: 32.900936 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.45
• LOG S: -2.51
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2