N-(6-methoxyquinolin-8-yl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 836263
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1c2c(cc(c1)OC)cccn2
• Canonical SMILES: COc1cc(NC(=O)N2CCCCC2CN2CCOCC2)c2c(c1)cccn2
• InChI: InChI=1S/C21H28N4O3/c1-27-18-13-16-5-4-7-22-20(16)19(14-18)23-21(26)25-8-3-2-6-17(25)15-24-9-11-28-12-10-24/h4-5,7,13-14,17H,2-3,6,8-12,15H2,1H3,(H,23,26)
• InChIKey: XVJYRYLTFYFLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxyquinolin-8-yl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(6-methoxyquinolin-8-yl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• Synonyms: N-(6-methoxyquinolin-8-yl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.542688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7655111
• LogD (pH = 7.4): 1.9483386
• Log P: 2.0350235
• Molar Refractivity: 108.6814 cm^3
• Polarizability: 42.810078 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.85
• LOG S: -4.44
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4