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

• ChemBase ID: 550943
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1nc(cn1CC1CCN(C(=O)c2[nH]ccc2)CC1)CN1CCOCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCC(CC1)Cn1nnc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H26N6O2/c25-18(17-2-1-5-19-17)23-6-3-15(4-7-23)12-24-14-16(20-21-24)13-22-8-10-26-11-9-22/h1-2,5,14-15,19H,3-4,6-13H2
• InChIKey: KRGLUDSMIFBCRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.760817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25757846
• LogD (pH = 7.4): 0.39096344
• Log P: 0.39295912
• Molar Refractivity: 110.2605 cm^3
• Polarizability: 37.36765 Å^3
• Polar Surface Area: 79.28 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: -0.67
• LOG S: -2.55
• Polar Surface Area: 79.28 Å^2