8-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methylquinoline-4-carboxamide

• ChemBase ID: 568257
• Molecular Formular: C16H18ClN3O2
• Molecular Mass: 319.78602
• Monoisotopic Mass: 319.10875451
• SMILES: C(=O)(c1c2c(nc(c1)C)c(Cl)ccc2)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C16H18ClN3O2/c1-9-7-11(10-3-2-4-12(17)15(10)19-9)16(22)20-13-5-6-18-8-14(13)21/h2-4,7,13-14,18,21H,5-6,8H2,1H3,(H,20,22)/t13-,14-/m1/s1
• InChIKey: NWMKVKKJDIFHKQ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: 8-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methylquinoline-4-carboxamide
• Synonyms: 8-chloro-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-methylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.16723
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2632751
• LogD (pH = 7.4): -1.0936967
• Log P: 0.8940952
• Molar Refractivity: 84.6042 cm^3
• Polarizability: 34.05605 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.77
• LOG S: -2.19
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 2