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

• ChemBase ID: 782408
• Molecular Formular: C21H27F2N3O
• Molecular Mass: 375.4553864
• Monoisotopic Mass: 375.21221894
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCC(CC1)(F)F)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCC(CC1)(F)F)C
• InChI: InChI=1S/C21H27F2N3O/c1-15-4-5-19-16(11-15)12-17(13-25-9-6-21(22,23)7-10-25)20(24-19)26-8-2-3-18(27)14-26/h4-5,11-12,18,27H,2-3,6-10,13-14H2,1H3
• InChIKey: BIJYQINVFUYEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4,4-difluoropiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{3-[(4,4-difluoropiperidin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• Synonyms: 1-{3-[(4,4-difluoro-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): 1.9224386
• LogD (pH = 7.4): 3.6429842
• Log P: 4.1334066
• Molar Refractivity: 103.4114 cm^3
• Polarizability: 40.15073 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: 0.34
• LOG S: -1.22
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3