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

• ChemBase ID: 716226
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c[nH]cc2)CC1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1c[nH]cc1)CN1CCOCC1
• InChI: InChI=1S/C18H26N6O2/c1-22-16(13-23-8-10-26-11-9-23)20-21-17(22)14-3-6-24(7-4-14)18(25)15-2-5-19-12-15/h2,5,12,14,19H,3-4,6-11,13H2,1H3
• InChIKey: MEELWRYTSGTFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708229
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38186228
• LogD (pH = 7.4): -0.31619838
• Log P: -0.31529358
• Molar Refractivity: 100.9374 cm^3
• Polarizability: 37.37062 Å^3
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.19
• LOG S: -2.11
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 4