2-(morpholin-4-ylmethyl)-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide

• ChemBase ID: 579542
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1cc2c(=O)ccoc2cc1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C20H25N3O4/c24-18-6-10-27-19-5-4-15(13-17(18)19)21-20(25)23-7-2-1-3-16(23)14-22-8-11-26-12-9-22/h4-6,10,13,16H,1-3,7-9,11-12,14H2,(H,21,25)
• InChIKey: YMAXYWQYUIBGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)-N-(4-oxochromen-6-yl)piperidine-1-carboxamide
• Synonyms: 2-(morpholin-4-ylmethyl)-N-(4-oxo-4H-chromen-6-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0416641
• LogD (pH = 7.4): 1.7104682
• Log P: 1.7312748
• Molar Refractivity: 103.527 cm^3
• Polarizability: 38.98085 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -2.57
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3