[1-(oxane-4-carbonyl)-4-(2-phenylethyl)piperidin-4-yl]methanol

• ChemBase ID: 710628
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: C(=O)(N1CCC(CC1)(CCc1ccccc1)CO)C1CCOCC1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C20H29NO3/c22-16-20(9-6-17-4-2-1-3-5-17)10-12-21(13-11-20)19(23)18-7-14-24-15-8-18/h1-5,18,22H,6-16H2
• InChIKey: WVLZDKPLGSPWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(oxane-4-carbonyl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(oxane-4-carbonyl)-4-(2-phenylethyl)piperidin-4-yl]methanol
• Synonyms: [4-(2-phenylethyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.105164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0176713
• LogD (pH = 7.4): 2.017672
• Log P: 2.017672
• Molar Refractivity: 95.2474 cm^3
• Polarizability: 37.095135 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.61
• LOG S: -3.08
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5