4-(4-{1-[3-(1,3-oxazol-5-yl)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 786558
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c1(c2n(c3cc(c4ocnc4)ccc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1c1cccc(c1)c1cnco1
• InChI: InChI=1S/C19H19N7O/c1-2-14(18-11-21-13-27-18)10-16(3-1)25-9-8-22-19(25)17-12-26(24-23-17)15-4-6-20-7-5-15/h1-3,8-13,15,20H,4-7H2
• InChIKey: FFEMZTCYFPEOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[3-(1,3-oxazol-5-yl)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-{1-[3-(1,3-oxazol-5-yl)phenyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 4-(4-{1-[3-(1,3-oxazol-5-yl)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9097472
• LogD (pH = 7.4): -1.2619414
• Log P: 1.3468912
• Molar Refractivity: 131.8759 cm^3
• Polarizability: 40.494816 Å^3
• Polar Surface Area: 86.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.68
• LOG S: -2.26
• Polar Surface Area: 86.59 Å^2
• Rotatable Bonds: 4