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

• ChemBase ID: 692273
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H26N2O4/c1-14(2)19-9-8-18(20(24)22-19)21(25)23-12-10-17(11-13-23)27-16-6-4-15(26-3)5-7-16/h4-9,14,17H,10-13H2,1-3H3,(H,22,24)
• InChIKey: QNDWPWHMSPFWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.69371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8286196
• LogD (pH = 7.4): 1.8284268
• Log P: 1.8286223
• Molar Refractivity: 104.9973 cm^3
• Polarizability: 39.787403 Å^3
• Polar Surface Area: 67.87 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: 2.15
• LOG S: -3.74
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 5