5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 323323
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H20N2O3/c1-23-15-6-4-5-13(11-15)16-7-2-3-10-20(16)18(22)14-8-9-17(21)19-12-14/h4-6,8-9,11-12,16H,2-3,7,10H2,1H3,(H,19,21)
• InChIKey: NSYCXAZJJUMIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[2-(3-methoxyphenyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5692561
• LogD (pH = 7.4): 1.5690103
• Log P: 1.5692604
• Molar Refractivity: 88.5481 cm^3
• Polarizability: 33.57836 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -2.35
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3