4-({5-[1-(3-methoxypropyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase ID: 421330
• Molecular Formular: C17H31N5O2
• Molecular Mass: 337.46034
• Monoisotopic Mass: 337.24777526
• SMILES: n1(c(nnc1C1CCN(CC1)CCCOC)CN1CCOCC1)C
• Canonical SMILES: COCCCN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C17H31N5O2/c1-20-16(14-22-9-12-24-13-10-22)18-19-17(20)15-4-7-21(8-5-15)6-3-11-23-2/h15H,3-14H2,1-2H3
• InChIKey: OIDWOPGGFLTIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-[1-(3-methoxypropyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC Traditional name: 4-({5-[1-(3-methoxypropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• Synonyms: 4-({5-[1-(3-methoxypropyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.7268002
• LogD (pH = 7.4): -2.0543115
• Log P: -0.46326226
• Molar Refractivity: 97.1458 cm^3
• Polarizability: 36.716263 Å^3
• Polar Surface Area: 55.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.4
• LOG S: -0.99
• Polar Surface Area: 55.65 Å^2
• Rotatable Bonds: 7