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

• ChemBase ID: 479712
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1cc(C)c2c(n1)cccc2)CC1CCCCO1
• InChI: InChI=1S/C22H30N2O2/c1-17-14-21(23-20-8-3-2-7-19(17)20)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: KYFWAYKILJBYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9929116
• LogD (pH = 7.4): 3.999945
• Log P: 4.0646343
• Molar Refractivity: 105.7961 cm^3
• Polarizability: 41.81594 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: 2.24
• LOG S: -3.7
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4