6-(propan-2-yl)-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 722087
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-14(2)18-9-8-17(19(24)22-18)20(25)23-11-5-7-16(12-23)26-13-15-6-3-4-10-21-15/h3-4,6,8-10,14,16H,5,7,11-13H2,1-2H3,(H,22,24)
• InChIKey: ISRFOODGRZNNNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-isopropyl-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-isopropyl-3-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3328018
• LogD (pH = 7.4): 1.340645
• Log P: 1.340944
• Molar Refractivity: 100.7381 cm^3
• Polarizability: 38.22403 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -1.05
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5