2-{2-[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl}-1-methylpiperidine

• ChemBase ID: 403718
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1n(c(nc1C1CC1)CCC1N(C)CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCCCC1CCc1nc(nn1c1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C20H26N4O2/c1-23-11-3-2-4-15(23)8-10-19-21-20(14-5-6-14)22-24(19)16-7-9-17-18(12-16)26-13-25-17/h7,9,12,14-15H,2-6,8,10-11,13H2,1H3
• InChIKey: KTGCBACDCRCRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl}-1-methylpiperidine
• IUPAC Traditional name: 2-{2-[2-(2H-1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl}-1-methylpiperidine
• Synonyms: 2-{2-[1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]ethyl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.32158267
• LogD (pH = 7.4): 1.9217969
• Log P: 3.6584976
• Molar Refractivity: 100.5206 cm^3
• Polarizability: 39.149925 Å^3
• Polar Surface Area: 52.41 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 3.5
• LOG S: -3.76
• Polar Surface Area: 52.41 Å^2