N-{[(3S,4S)-1-[(6-chloropyridin-3-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}-3-methylbutanamide

• ChemBase ID: 564403
• Molecular Formular: C17H26ClN3O2
• Molecular Mass: 339.86024
• Monoisotopic Mass: 339.17135477
• SMILES: N1(C[C@H]([C@H](CNC(=O)CC(C)C)CC1)O)Cc1cnc(Cl)cc1
• Canonical SMILES: CC(CC(=O)NC[C@@H]1CCN(C[C@H]1O)Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C17H26ClN3O2/c1-12(2)7-17(23)20-9-14-5-6-21(11-15(14)22)10-13-3-4-16(18)19-8-13/h3-4,8,12,14-15,22H,5-7,9-11H2,1-2H3,(H,20,23)/t14-,15+/m0/s1
• InChIKey: GOUWLKLCZXZJOQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-1-[(6-chloropyridin-3-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}-3-methylbutanamide
• IUPAC Traditional name: N-{[(3S,4S)-1-[(6-chloropyridin-3-yl)methyl]-3-hydroxypiperidin-4-yl]methyl}-3-methylbutanamide
• Synonyms: N-({(3S*,4S*)-1-[(6-chloropyridin-3-yl)methyl]-3-hydroxypiperidin-4-yl}methyl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18591583
• LogD (pH = 7.4): 1.2372721
• Log P: 1.4105939
• Molar Refractivity: 92.9927 cm^3
• Polarizability: 36.091908 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.31
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6