6-methyl-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 505796
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c1-13-9-15(10-17(22)20-13)18(23)21-7-4-16(5-8-21)24-12-14-3-2-6-19-11-14/h2-3,6,9-11,16H,4-5,7-8,12H2,1H3,(H,20,22)
• InChIKey: DBQHZLUYGDHYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-4-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-methyl-4-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.966891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29776704
• LogD (pH = 7.4): -0.2385449
• Log P: -0.23761521
• Molar Refractivity: 92.4104 cm^3
• Polarizability: 34.5467 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.15
• LOG S: -1.47
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4