N-(3-chloro-4-methoxyphenyl)-3-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 688456
• Molecular Formular: C17H24ClN3O3
• Molecular Mass: 353.84376
• Monoisotopic Mass: 353.15061932
• SMILES: C(=O)(N1CC(N2CCOCC2)CCC1)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C17H24ClN3O3/c1-23-16-5-4-13(11-15(16)18)19-17(22)21-6-2-3-14(12-21)20-7-9-24-10-8-20/h4-5,11,14H,2-3,6-10,12H2,1H3,(H,19,22)
• InChIKey: GXTMGJVRDGZLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-(morpholin-4-yl)piperidine-1-carboxamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-(4-morpholinyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.685226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7096681
• LogD (pH = 7.4): 1.9377041
• Log P: 2.0368447
• Molar Refractivity: 94.9639 cm^3
• Polarizability: 36.28156 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -2.91
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 2