N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide

• ChemBase ID: 845973
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C19H25N3O2/c1-13-5-6-18-15(10-13)11-17(14(2)21-18)19(24)20-7-9-22-8-3-4-16(23)12-22/h5-6,10-11,16,23H,3-4,7-9,12H2,1-2H3,(H,20,24)
• InChIKey: KPGISDDCMBTRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide
• IUPAC Traditional name: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide
• Synonyms: N-[2-(3-hydroxy-1-piperidinyl)ethyl]-2,6-dimethyl-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.458757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56528234
• LogD (pH = 7.4): 1.1547002
• Log P: 1.6441154
• Molar Refractivity: 95.1097 cm^3
• Polarizability: 37.61993 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -3.59
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4