1-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 323943
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(n(nc(n1)C1CC1)c1cc2c(OCCO2)cc1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C20H25N5O3/c21-19(26)13-5-7-24(8-6-13)12-18-22-20(14-1-2-14)23-25(18)15-3-4-16-17(11-15)28-10-9-27-16/h3-4,11,13-14H,1-2,5-10,12H2,(H2,21,26)
• InChIKey: NDMCYVBRGPRSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl}piperidine-4-carboxamide
• Synonyms: 1-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.640835
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.12652245
• LogD (pH = 7.4): 1.2718488
• Log P: 1.3506905
• Molar Refractivity: 104.6486 cm^3
• Polarizability: 40.45578 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.97
• LOG S: -2.82
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5