1-cyclopentyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 404515
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(CC(C(=O)NCc2n(ccn2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1nccn1C
• InChI: InChI=1S/C16H24N4O2/c1-19-9-8-17-14(19)10-18-16(22)12-6-7-15(21)20(11-12)13-4-2-3-5-13/h8-9,12-13H,2-7,10-11H2,1H3,(H,18,22)
• InChIKey: NJPBPKKMQXKXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-N-[(1-methylimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-cyclopentyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.41042718
• LogD (pH = 7.4): 0.12365894
• Log P: 0.14156833
• Molar Refractivity: 82.7647 cm^3
• Polarizability: 31.985662 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.546698
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.19
• LOG S: -2.98
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4