1-({1-[2-hydroxy-3-(2-methylphenoxy)propanoyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase ID: 353085
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)C(COc1c(C)cccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCCC1=O)C(COc1ccccc1C)O
• InChI: InChI=1S/C20H28N2O4/c1-15-5-2-3-6-18(15)26-14-17(23)20(25)21-11-8-16(9-12-21)13-22-10-4-7-19(22)24/h2-3,5-6,16-17,23H,4,7-14H2,1H3
• InChIKey: CGTXTTQMLZLRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[2-hydroxy-3-(2-methylphenoxy)propanoyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-({1-[2-hydroxy-3-(2-methylphenoxy)propanoyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• Synonyms: 1-({1-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-4-piperidinyl}methyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.380053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9105471
• LogD (pH = 7.4): 0.91054267
• Log P: 0.9105472
• Molar Refractivity: 98.7358 cm^3
• Polarizability: 38.30917 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.34
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6