N,N-diethyl-2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide

• ChemBase ID: 703382
• Molecular Formular: C19H34N6O2
• Molecular Mass: 378.51226
• Monoisotopic Mass: 378.27432436
• SMILES: n1(c(nnc1C1CCN(CC(=O)N(CC)CC)CC1)CN1CCOCC1)C
• Canonical SMILES: CCN(C(=O)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1)CC
• InChI: InChI=1S/C19H34N6O2/c1-4-25(5-2)18(26)15-23-8-6-16(7-9-23)19-21-20-17(22(19)3)14-24-10-12-27-13-11-24/h16H,4-15H2,1-3H3
• InChIKey: FWQYPZZWZBTUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• IUPAC Traditional name: N,N-diethyl-2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• Synonyms: N,N-diethyl-2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.6500947
• LogD (pH = 7.4): -0.96695745
• Log P: -0.64423776
• Molar Refractivity: 108.4343 cm^3
• Polarizability: 40.921078 Å^3
• Polar Surface Area: 66.73 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: 0.41
• LOG S: -2.31
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 7