1-cyclobutanecarbonyl-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidine-4-carboxamide

• ChemBase ID: 864154
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(Cc2ncc[nH]2)C)CC1
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C16H24N4O2/c1-19(11-14-17-7-8-18-14)15(21)13-5-9-20(10-6-13)16(22)12-3-2-4-12/h7-8,12-13H,2-6,9-11H2,1H3,(H,17,18)
• InChIKey: PNQPSADFOZQVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-(1H-imidazol-2-ylmethyl)-N-methylpiperidine-4-carboxamide
• Synonyms: 1-(cyclobutylcarbonyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5962692
• LogD (pH = 7.4): 0.009396375
• Log P: 0.0341184
• Molar Refractivity: 83.1514 cm^3
• Polarizability: 32.06451 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.26
• LOG S: -2.51
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4