1-[3-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)propyl]piperidine-4-carboxamide

• ChemBase ID: 388129
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCN1CCC(C(=O)N)CC1
• Canonical SMILES: COc1nc2ccn(c(=O)c2cc1C#N)CCCN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H23N5O3/c1-27-18-14(12-20)11-15-16(22-18)5-10-24(19(15)26)7-2-6-23-8-3-13(4-9-23)17(21)25/h5,10-11,13H,2-4,6-9H2,1H3,(H2,21,25)
• InChIKey: LIMVJTJXSTXVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[3-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6-yl)propyl]piperidine-4-carboxamide
• Synonyms: 1-[3-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6(5H)-yl)propyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.501522
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9477472
• LogD (pH = 7.4): -1.3118182
• Log P: 0.20154922
• Molar Refractivity: 101.3154 cm^3
• Polarizability: 38.026737 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.44
• LOG S: -3.39
• Polar Surface Area: 114.24 Å^2
• Rotatable Bonds: 6