1-{1-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase ID: 648970
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)C(O)C)CC2)c(nc2c(c1)cccc2C)C
• Canonical SMILES: O=C(c1cc2cccc(c2nc1C)C)N1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C21H25N5O2/c1-13-5-4-6-16-11-18(14(2)22-20(13)16)21(28)25-9-7-17(8-10-25)26-12-19(15(3)27)23-24-26/h4-6,11-12,15,17,27H,7-10H2,1-3H3
• InChIKey: WYRQWJMDVFGCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC Traditional name: 1-{1-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• Synonyms: 1-(1-{1-[(2,8-dimethyl-3-quinolinyl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.801678
• LogD (pH = 7.4): 1.8132873
• Log P: 1.8134375
• Molar Refractivity: 118.0528 cm^3
• Polarizability: 41.605183 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.39
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3