1-{2-[4-(2-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase ID: 611882
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CCC(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C1CCN(CC1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C19H26N2O3/c1-24-17-7-3-2-6-16(17)15-9-12-20(13-10-15)19(23)14-21-11-5-4-8-18(21)22/h2-3,6-7,15H,4-5,8-14H2,1H3
• InChIKey: IFDIOSLWCKMIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(2-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[4-(2-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• Synonyms: 1-{2-[4-(2-methoxyphenyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Polarizability: 35.90642 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.478922
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3205462
• LogD (pH = 7.4): 1.3205462
• Log P: 1.3205462
• Molar Refractivity: 92.7046 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -3.56