1-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-3-methylbutan-1-ol

• ChemBase ID: 855266
• Molecular Formular: C19H25ClN2O
• Molecular Mass: 332.8676
• Monoisotopic Mass: 332.16554111
• SMILES: n1c(N2CCC(C(CC(C)C)O)CC2)ccc2c1ccc(c2)Cl
• Canonical SMILES: CC(CC(C1CCN(CC1)c1ccc2c(n1)ccc(c2)Cl)O)C
• InChI: InChI=1S/C19H25ClN2O/c1-13(2)11-18(23)14-7-9-22(10-8-14)19-6-3-15-12-16(20)4-5-17(15)21-19/h3-6,12-14,18,23H,7-11H2,1-2H3
• InChIKey: CAIXMKAWAQBHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-3-methylbutan-1-ol
• IUPAC Traditional name: 1-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-3-methylbutan-1-ol
• Synonyms: 1-[1-(6-chloro-2-quinolinyl)-4-piperidinyl]-3-methyl-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.938642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7992544
• LogD (pH = 7.4): 4.885569
• Log P: 4.886792
• Molar Refractivity: 96.1609 cm^3
• Polarizability: 38.25448 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.38
• LOG S: -4.51
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4