1-(2,3-dihydro-1-benzofuran-5-carbonyl)-3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase ID: 546089
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1nc(cn1CC1CN(C(=O)c2cc3c(OCC3)cc2)CCC1)CC(C)C
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)10-19-14-25(23-22-19)13-16-4-3-8-24(12-16)21(26)18-5-6-20-17(11-18)7-9-27-20/h5-6,11,14-16H,3-4,7-10,12-13H2,1-2H3
• InChIKey: UDPXNCKCPPZMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzofuran-5-carbonyl)-3-{[4-(2-methylpropyl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-3-[(4-isobutyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0759685
• LogD (pH = 7.4): 3.0759733
• Log P: 3.0759735
• Molar Refractivity: 116.5712 cm^3
• Polarizability: 39.851734 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -4.15
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8