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

• ChemBase ID: 497761
• Molecular Formular: C16H27N5O2
• Molecular Mass: 321.41788
• Monoisotopic Mass: 321.21647513
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CCN(CC(=O)N)CC1)CCC
• Canonical SMILES: CCCN(C(=O)C1CCN(CC1)CC(=O)N)Cc1nccn1C
• InChI: InChI=1S/C16H27N5O2/c1-3-7-21(12-15-18-6-10-19(15)2)16(23)13-4-8-20(9-5-13)11-14(17)22/h6,10,13H,3-5,7-9,11-12H2,1-2H3,(H2,17,22)
• InChIKey: LXIKAVWVQWLFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.983514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.922582
• LogD (pH = 7.4): -0.88498616
• Log P: -0.6430937
• Molar Refractivity: 88.9561 cm^3
• Polarizability: 34.234943 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.61
• LOG S: -2.33
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 7