3-[2-(2-methylphenyl)ethyl]-1-(oxane-4-carbonyl)piperidine

• ChemBase ID: 674938
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: N1(C(=O)C2CCOCC2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)C1CCOCC1
• InChI: InChI=1S/C20H29NO2/c1-16-5-2-3-7-18(16)9-8-17-6-4-12-21(15-17)20(22)19-10-13-23-14-11-19/h2-3,5,7,17,19H,4,6,8-15H2,1H3
• InChIKey: XOAHGMLCAOWPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-methylphenyl)ethyl]-1-(oxane-4-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(2-methylphenyl)ethyl]-1-(oxane-4-carbonyl)piperidine
• Synonyms: 3-[2-(2-methylphenyl)ethyl]-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.58977
• LogD (pH = 7.4): 3.5897713
• Log P: 3.5897713
• Molar Refractivity: 93.9618 cm^3
• Polarizability: 36.40299 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.53
• LOG S: -3.79
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4