1-ethyl-4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 465742
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C21H26N2O3/c1-3-22-11-9-18(13-20(22)24)21(25)23-10-5-7-17(14-23)15-26-19-8-4-6-16(2)12-19/h4,6,8-9,11-13,17H,3,5,7,10,14-15H2,1-2H3
• InChIKey: OGLZISWGZJRJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]pyridin-2-one
• Synonyms: 1-ethyl-4-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3405979
• LogD (pH = 7.4): 2.3405993
• Log P: 2.3405993
• Molar Refractivity: 103.05 cm^3
• Polarizability: 39.027905 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: 2.4
• LOG S: -3.83
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 5