4-(2-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}ethyl)morpholine

• ChemBase ID: 352089
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCN1CCOCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1CCN1CCOCC1
• InChI: InChI=1S/C16H25N7O/c1-3-17-4-2-14(1)23-13-15(19-20-23)16-18-5-6-22(16)8-7-21-9-11-24-12-10-21/h5-6,13-14,17H,1-4,7-12H2
• InChIKey: SQUXROABDJMROU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.7529078
• LogD (pH = 7.4): -2.7658272
• Log P: -0.02004109
• Molar Refractivity: 113.1495 cm^3
• Polarizability: 35.747818 Å^3
• Polar Surface Area: 73.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.14
• LOG S: -0.95
• Polar Surface Area: 73.03 Å^2
• Rotatable Bonds: 5