[1-(6-methylquinoline-4-carbonyl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol

• ChemBase ID: 432710
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: C(=O)(N1CC(CO)(CCOc2ccccc2)CCC1)c1c2c(ncc1)ccc(c2)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccnc2c1cc(C)cc2)CCOc1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-19-8-9-23-22(16-19)21(10-13-26-23)24(29)27-14-5-11-25(17-27,18-28)12-15-30-20-6-3-2-4-7-20/h2-4,6-10,13,16,28H,5,11-12,14-15,17-18H2,1H3
• InChIKey: IVGAEHCNIXLVCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(6-methylquinoline-4-carbonyl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(6-methylquinoline-4-carbonyl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol
• Synonyms: [1-[(6-methyl-4-quinolinyl)carbonyl]-3-(2-phenoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.595768
• LogD (pH = 7.4): 3.59691
• Log P: 3.5969245
• Molar Refractivity: 117.4683 cm^3
• Polarizability: 46.453148 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -5.38
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6