N-(1-benzylcyclopropyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 765048
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C1(NC(=O)C2CN(Cc3occc3)CCC2)(CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NC1(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c24-20(22-21(10-11-21)14-17-6-2-1-3-7-17)18-8-4-12-23(15-18)16-19-9-5-13-25-19/h1-3,5-7,9,13,18H,4,8,10-12,14-16H2,(H,22,24)
• InChIKey: PJALIUANONIYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylcyclopropyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(1-benzylcyclopropyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-(1-benzylcyclopropyl)-1-(2-furylmethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.281938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18359211
• LogD (pH = 7.4): 1.9415982
• Log P: 3.0231082
• Molar Refractivity: 98.4068 cm^3
• Polarizability: 38.319996 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -4.63
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6