N-(2H-1,3-benzodioxol-5-yl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase ID: 832134
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(C(=O)Nc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N5O3/c27-21(22-16-6-7-19-20(12-16)29-14-28-19)25-10-8-17(9-11-25)26-13-18(23-24-26)15-4-2-1-3-5-15/h1-7,12-13,17H,8-11,14H2,(H,22,27)
• InChIKey: JWWJRMSOTOZKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-4-(4-phenyl-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485372
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8379376
• LogD (pH = 7.4): 2.8379383
• Log P: 2.8379385
• Molar Refractivity: 118.7036 cm^3
• Polarizability: 41.92255 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -3.58
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 3