4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2-methoxy-4-methylbenzoyl)piperidine

• ChemBase ID: 757226
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c(cc(cc2)C)OC)CC1)C1CC1
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C20H26N4O2/c1-14-3-6-17(19(11-14)26-2)20(25)23-9-7-15(8-10-23)12-24-13-18(21-22-24)16-4-5-16/h3,6,11,13,15-16H,4-5,7-10,12H2,1-2H3
• InChIKey: KQPYRXPSVYCDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2-methoxy-4-methylbenzoyl)piperidine
• IUPAC Traditional name: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-(2-methoxy-4-methylbenzoyl)piperidine
• Synonyms: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2-methoxy-4-methylbenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8556182
• LogD (pH = 7.4): 2.855622
• Log P: 2.8556223
• Molar Refractivity: 112.0243 cm^3
• Polarizability: 37.93831 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: 2.0
• LOG S: -3.49
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5