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

• ChemBase ID: 752755
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(=O)CCn2c(=O)cccc2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)CCn1ccccc1=O
• InChI: InChI=1S/C20H24N2O2/c1-16-7-2-3-9-18(16)17-8-6-13-22(15-17)20(24)11-14-21-12-5-4-10-19(21)23/h2-5,7,9-10,12,17H,6,8,11,13-15H2,1H3
• InChIKey: WHXDIBUSZYZWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4585078
• LogD (pH = 7.4): 2.4585078
• Log P: 2.4585078
• Molar Refractivity: 97.0914 cm^3
• Polarizability: 36.509274 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.65
• LOG S: -3.83
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 4