4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine

• ChemBase ID: 653979
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-20(2,3)18-13-24(22-21-18)15-6-8-23(9-7-15)19(25)14-4-5-16-17(12-14)27-11-10-26-16/h4-5,12-13,15H,6-11H2,1-3H3
• InChIKey: PSGKBRLGVGMEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine
• IUPAC Traditional name: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine
• Synonyms: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.36
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 1.71

JChem

• Molar Refractivity: 112.9625 cm^3
• Polarizability: 38.78671 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5721405
• LogD (pH = 7.4): 2.572144
• Log P: 2.572144