N-(cyclohex-1-en-1-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 576476
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C1(C(=O)NCC2=CCCCC2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCC1=CCCCC1
• InChI: InChI=1S/C18H26N2O2/c21-18(19-12-15-6-2-1-3-7-15)16-8-4-10-20(13-16)14-17-9-5-11-22-17/h5-6,9,11,16H,1-4,7-8,10,12-14H2,(H,19,21)
• InChIKey: GWZOQSKSXJGCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-(1-cyclohexen-1-ylmethyl)-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5597266
• LogD (pH = 7.4): 1.1673183
• Log P: 2.4072983
• Molar Refractivity: 88.4564 cm^3
• Polarizability: 34.00601 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -3.72
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5