1-(furan-2-ylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 854535
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H24N4O2/c1-13-9-18-16(19-13)12-20(2)17(22)14-5-3-7-21(10-14)11-15-6-4-8-23-15/h4,6,8-9,14H,3,5,7,10-12H2,1-2H3,(H,18,19)
• InChIKey: GFTPLPMIRKHZJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8445587
• LogD (pH = 7.4): -0.61114204
• Log P: 0.65485656
• Molar Refractivity: 88.321 cm^3
• Polarizability: 33.95094 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.55
• LOG S: -1.98
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 5