1-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]-3-methylbutan-1-ol

• ChemBase ID: 424449
• Molecular Formular: C19H25ClN2O
• Molecular Mass: 332.8676
• Monoisotopic Mass: 332.16554111
• SMILES: n1c(N2CCC(C(CC(C)C)O)CC2)ccc2c1c(Cl)ccc2
• Canonical SMILES: CC(CC(C1CCN(CC1)c1ccc2c(n1)c(Cl)ccc2)O)C
• InChI: InChI=1S/C19H25ClN2O/c1-13(2)12-17(23)14-8-10-22(11-9-14)18-7-6-15-4-3-5-16(20)19(15)21-18/h3-7,13-14,17,23H,8-12H2,1-2H3
• InChIKey: CXGVCZWCAWJSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]-3-methylbutan-1-ol
• IUPAC Traditional name: 1-[1-(8-chloroquinolin-2-yl)piperidin-4-yl]-3-methylbutan-1-ol
• Synonyms: 1-[1-(8-chloro-2-quinolinyl)-4-piperidinyl]-3-methyl-1-butanol

CALCULATED PROPERTIES

JChem

• Polarizability: 38.281544 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.938642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8670278
• LogD (pH = 7.4): 4.8865376
• Log P: 4.886792
• Molar Refractivity: 96.1609 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 2.98
• LOG S: -4.17