1-(furan-2-ylmethyl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 608832
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)C1CCCN(C1)Cc1ccco1)C)C
• InChI: InChI=1S/C19H28N4O3/c1-14(2)10-18-20-17(21-26-18)13-22(3)19(24)15-6-4-8-23(11-15)12-16-7-5-9-25-16/h5,7,9,14-15H,4,6,8,10-13H2,1-3H3
• InChIKey: GCMZOONNJMNEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.7917 cm^3
• Polarizability: 37.790318 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.43862924
• LogD (pH = 7.4): 1.3438864
• Log P: 2.445782

供应商提供(Chembridge)

• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0
• Log P: 2.21
• LOG S: -3.71