[1-(oxan-4-ylmethyl)-3-propylpiperidin-3-yl]methanol

• ChemBase ID: 577276
• Molecular Formular: C15H29NO2
• Molecular Mass: 255.39626
• Monoisotopic Mass: 255.21982917
• SMILES: N1(CC(CO)(CCC1)CCC)CC1CCOCC1
• Canonical SMILES: CCCC1(CO)CCCN(C1)CC1CCOCC1
• InChI: InChI=1S/C15H29NO2/c1-2-6-15(13-17)7-3-8-16(12-15)11-14-4-9-18-10-5-14/h14,17H,2-13H2,1H3
• InChIKey: KTLNIYIULIZXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(oxan-4-ylmethyl)-3-propylpiperidin-3-yl]methanol
• IUPAC Traditional name: [1-(oxan-4-ylmethyl)-3-propylpiperidin-3-yl]methanol
• Synonyms: [3-propyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.660961
• LogD (pH = 7.4): -0.9065227
• Log P: 1.8136623
• Molar Refractivity: 75.27 cm^3
• Polarizability: 29.737045 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -1.89
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5