1-{3-[(4-fluoropiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol

• ChemBase ID: 564131
• Molecular Formular: C21H28FN3O
• Molecular Mass: 357.4649232
• Monoisotopic Mass: 357.22164075
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCC(CC1)F)N1CC(O)CCC1
• Canonical SMILES: FC1CCN(CC1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C21H28FN3O/c1-15-4-5-20-16(11-15)12-17(13-24-9-6-18(22)7-10-24)21(23-20)25-8-2-3-19(26)14-25/h4-5,11-12,18-19,26H,2-3,6-10,13-14H2,1H3
• InChIKey: KMOZYEBJPVWHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-fluoropiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{3-[(4-fluoropiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• Synonyms: 1-{3-[(4-fluoro-1-piperidinyl)methyl]-6-methyl-2-quinolinyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6332108
• LogD (pH = 7.4): 2.416178
• Log P: 3.2728338
• Molar Refractivity: 103.841 cm^3
• Polarizability: 40.459785 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.81
• LOG S: -1.49
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3