1-(furan-2-ylmethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 676667
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C1(C(=O)NCc2c(cc3c(c2)CCC3)OC)CN(Cc2occc2)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C22H28N2O3/c1-26-21-12-17-6-2-5-16(17)11-19(21)13-23-22(25)18-7-3-9-24(14-18)15-20-8-4-10-27-20/h4,8,10-12,18H,2-3,5-7,9,13-15H2,1H3,(H,23,25)
• InChIKey: CRDDCPHXSISRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.201916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25221178
• LogD (pH = 7.4): 1.9866874
• Log P: 3.1951282
• Molar Refractivity: 105.8954 cm^3
• Polarizability: 40.675373 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -4.51
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6