3-[4-(benzyloxy)piperidine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 490971
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)N1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-15(2)19-9-8-18(20(24)22-19)21(25)23-12-10-17(11-13-23)26-14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3,(H,22,24)
• InChIKey: IBPHWILPPAAMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.69371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.019739
• LogD (pH = 7.4): 2.019546
• Log P: 2.0197415
• Molar Refractivity: 103.638 cm^3
• Polarizability: 39.11541 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -3.68
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5