1-(3,5-dimethylfuran-2-carbonyl)-4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase ID: 451730
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)CN3CC(CC3)(C)C)CC2)c(cc(o1)C)C
• Canonical SMILES: Cc1cc(c(o1)C(=O)N1CCC(CC1)n1nnc(c1)CN1CCC(C1)(C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-15-11-16(2)28-19(15)20(27)25-8-5-18(6-9-25)26-13-17(22-23-26)12-24-10-7-21(3,4)14-24/h11,13,18H,5-10,12,14H2,1-4H3
• InChIKey: GNIHCAIQHIRCIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylfuran-2-carbonyl)-4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC Traditional name: 1-(3,5-dimethylfuran-2-carbonyl)-4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidine
• Synonyms: 1-(3,5-dimethyl-2-furoyl)-4-{4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15510929
• LogD (pH = 7.4): 1.7598886
• Log P: 2.0729742
• Molar Refractivity: 120.7242 cm^3
• Polarizability: 41.26726 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.63
• LOG S: -3.4
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4