1-[(3-hydroxypiperidin-3-yl)methyl]-3-(8-methylquinolin-5-yl)urea

• ChemBase ID: 823846
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c12c(NC(=O)NCC3(O)CNCCC3)ccc(c1nccc2)C
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)C)NCC1(O)CCCNC1
• InChI: InChI=1S/C17H22N4O2/c1-12-5-6-14(13-4-2-9-19-15(12)13)21-16(22)20-11-17(23)7-3-8-18-10-17/h2,4-6,9,18,23H,3,7-8,10-11H2,1H3,(H2,20,21,22)
• InChIKey: COOKGHMHFDCDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.947639
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.1028986
• LogD (pH = 7.4): -1.0764447
• Log P: 1.1069906
• Molar Refractivity: 89.5744 cm^3
• Polarizability: 35.34792 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.58
• LOG S: -1.99
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 3