1-(carbamoylmethyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 450637
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: c1(n(ccn1)CCC)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CCCn1ccnc1CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C15H25N5O2/c1-2-6-20-9-5-17-14(20)10-18-15(22)12-3-7-19(8-4-12)11-13(16)21/h5,9,12H,2-4,6-8,10-11H2,1H3,(H2,16,21)(H,18,22)
• InChIKey: QJRVOMYSNQQSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[(1-propylimidazol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2391238
• LogD (pH = 7.4): -1.1550604
• Log P: -0.8667698
• Molar Refractivity: 84.0594 cm^3
• Polarizability: 32.399124 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.91
• LOG S: -1.98
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 7