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

• ChemBase ID: 745632
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1n(cc(n1)CCCC)C1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H26N4O3/c1-2-3-4-16-14-24(22-21-16)17-7-9-23(10-8-17)20(25)15-5-6-18-19(13-15)27-12-11-26-18/h5-6,13-14,17H,2-4,7-12H2,1H3
• InChIKey: BJNRXKKDEASILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.362276
• LogD (pH = 7.4): 2.3622808
• Log P: 2.3622808
• Molar Refractivity: 113.089 cm^3
• Polarizability: 38.78759 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.97
• LOG S: -3.58
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5