1-{3-[3-(3-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 825569
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C(=O)CCn2c(=O)cccc2)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C21H26N2O3/c1-17-6-4-8-19(14-17)26-16-18-7-5-12-23(15-18)21(25)10-13-22-11-3-2-9-20(22)24/h2-4,6,8-9,11,14,18H,5,7,10,12-13,15-16H2,1H3
• InChIKey: VFDWFWMSVHOWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(3-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[3-(3-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• Synonyms: 1-(3-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2637334
• LogD (pH = 7.4): 2.2637336
• Log P: 2.2637336
• Molar Refractivity: 103.0862 cm^3
• Polarizability: 39.027905 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.62
• LOG S: -4.02
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 6