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

• ChemBase ID: 850852
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c1-13-9-14(2)21-18(23)17(13)19(24)22-8-4-6-16(11-22)25-12-15-5-3-7-20-10-15/h3,5,7,9-10,16H,4,6,8,11-12H2,1-2H3,(H,21,23)
• InChIKey: AIFCWCCLZZVIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 4,6-dimethyl-3-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55518824
• LogD (pH = 7.4): 0.61442345
• Log P: 0.6153382
• Molar Refractivity: 96.5467 cm^3
• Polarizability: 36.384415 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: 0.38
• LOG S: -0.71
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4