2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}-6-chloro-1,4-dihydroquinolin-4-one

• ChemBase ID: 843936
• Molecular Formular: C15H18ClN3O2
• Molecular Mass: 307.77532
• Monoisotopic Mass: 307.10875451
• SMILES: c12c(=O)cc([nH]c1ccc(c2)Cl)CN1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1cc(=O)c2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C15H18ClN3O2/c16-9-1-2-13-11(5-9)14(20)6-10(18-13)7-19-4-3-12(17)15(21)8-19/h1-2,5-6,12,15,21H,3-4,7-8,17H2,(H,18,20)/t12-,15-/m1/s1
• InChIKey: RIINPGQKXFAULJ-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}-6-chloro-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}-6-chloro-1H-quinolin-4-one
• Synonyms: 2-{[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]methyl}-6-chloroquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223931
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8699327
• LogD (pH = 7.4): -1.2355965
• Log P: 0.5591439
• Molar Refractivity: 85.392 cm^3
• Polarizability: 31.940071 Å^3
• Polar Surface Area: 78.59 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: 3.05
• LOG S: -3.04
• Polar Surface Area: 82.35 Å^2
• Rotatable Bonds: 2