N-[2-(1H-imidazol-4-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 579994
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc[nH]c2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H29N5O3/c24-17-3-2-15(18(25)20-5-4-16-12-19-14-21-16)13-23(17)7-1-6-22-8-10-26-11-9-22/h12,14-15H,1-11,13H2,(H,19,21)(H,20,25)
• InChIKey: HQOFXBHKIVPFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.534619
• LogD (pH = 7.4): -1.5028539
• Log P: -1.3313876
• Molar Refractivity: 98.264 cm^3
• Polarizability: 37.983257 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.67
• LOG S: -1.73
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 8