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

• ChemBase ID: 850130
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c(n(nc1c1cc2c(OCCO2)cc1)C)N1CCCCC1
• Canonical SMILES: Cn1nc(nc1N1CCCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H20N4O2/c1-19-16(20-7-3-2-4-8-20)17-15(18-19)12-5-6-13-14(11-12)22-10-9-21-13/h5-6,11H,2-4,7-10H2,1H3
• InChIKey: BRMIORVIXLQLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1482458
• LogD (pH = 7.4): 3.1483357
• Log P: 3.148337
• Molar Refractivity: 106.5479 cm^3
• Polarizability: 32.20937 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -3.57
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 2