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

• ChemBase ID: 328784
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)CN3CCCCCC3)CC2)c(cc(o1)C)C
• Canonical SMILES: O=C(c1oc(cc1C)C)N1CCC(CC1)n1nnc(c1)CN1CCCCCC1
• InChI: InChI=1S/C21H31N5O2/c1-16-13-17(2)28-20(16)21(27)25-11-7-19(8-12-25)26-15-18(22-23-26)14-24-9-5-3-4-6-10-24/h13,15,19H,3-12,14H2,1-2H3
• InChIKey: SLHXXCBLBBHWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11328042
• LogD (pH = 7.4): 1.7943826
• Log P: 2.2191377
• Molar Refractivity: 121.0565 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: 1.71
• LOG S: -3.47
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4