[1-(2-methylquinolin-4-yl)-4-(oxan-2-ylmethyl)piperidin-4-yl]methanol

• ChemBase ID: 624314
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: c1(N2CCC(CC3OCCCC3)(CC2)CO)c2c(nc(c1)C)cccc2
• Canonical SMILES: OCC1(CCN(CC1)c1cc(C)nc2c1cccc2)CC1CCCCO1
• InChI: InChI=1S/C22H30N2O2/c1-17-14-21(19-7-2-3-8-20(19)23-17)24-11-9-22(16-25,10-12-24)15-18-6-4-5-13-26-18/h2-3,7-8,14,18,25H,4-6,9-13,15-16H2,1H3
• InChIKey: GYAJYYOZBXEGGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methylquinolin-4-yl)-4-(oxan-2-ylmethyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(2-methylquinolin-4-yl)-4-(oxan-2-ylmethyl)piperidin-4-yl]methanol
• Synonyms: [1-(2-methylquinolin-4-yl)-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2979898
• LogD (pH = 7.4): 1.8935086
• Log P: 3.0881255
• Molar Refractivity: 105.0329 cm^3
• Polarizability: 41.815216 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -4.62
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4