3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidine

• ChemBase ID: 552939
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1nc(cn1CC1CN(C(=O)c2cc3c(OCC3)cc2)CCC1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C21H28N4O2/c1-21(2,3)19-14-25(23-22-19)13-15-5-4-9-24(12-15)20(26)17-6-7-18-16(11-17)8-10-27-18/h6-7,11,14-15H,4-5,8-10,12-13H2,1-3H3
• InChIKey: ZMTYGXJXOXDEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4433825
• LogD (pH = 7.4): 3.4433863
• Log P: 3.4433863
• Molar Refractivity: 116.4971 cm^3
• Polarizability: 39.850933 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -4.04
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8