1-[(5-methylfuran-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 519033
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(nnn(c1)C1CCN(Cc2oc(cc2)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccc(o1)C)N1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-15-5-6-17(26-15)13-22-11-7-16(8-12-22)24-14-18(20-21-24)19(25)23-9-3-2-4-10-23/h5-6,14,16H,2-4,7-13H2,1H3
• InChIKey: RGYGQURBCFBYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylfuran-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-[(5-methylfuran-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-[(5-methyl-2-furyl)methyl]-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0648555
• LogD (pH = 7.4): 0.70926005
• Log P: 1.5655261
• Molar Refractivity: 111.5645 cm^3
• Polarizability: 37.596497 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: 6
• H Donor: 0
• Log P: 1.1
• LOG S: -3.29
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4