1-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase ID: 689045
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-16-6-4-8-18(12-16)25-15-17-7-5-11-21(13-17)20(24)14-22-10-3-2-9-19(22)23/h4,6,8,12,17H,2-3,5,7,9-11,13-15H2,1H3
• InChIKey: ZPWAAPNDGCITRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• Synonyms: 1-(2-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.475729
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8748183
• LogD (pH = 7.4): 1.8748183
• Log P: 1.8748183
• Molar Refractivity: 97.2004 cm^3
• Polarizability: 37.672333 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.81
• LOG S: -4.11
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5