N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase ID: 350043
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C20H31N3O3/c1-16-5-2-7-19(24)23(16)12-4-10-21-20(25)17-6-3-11-22(15-17)18-8-13-26-14-9-18/h2,5,7,17-18H,3-4,6,8-15H2,1H3,(H,21,25)
• InChIKey: GLYMAMCQZWRUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• Synonyms: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 0.1281526
• Molar Refractivity: 105.0679 cm^3
• Polarizability: 39.537148 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.884255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.330064
• LogD (pH = 7.4): -2.4056196

供应商提供(Chembridge)

• Log P: 2.11
• LOG S: -3.64
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1