4-(1H-imidazol-1-ylmethyl)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase ID: 785476
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: n1c(occ1CN1CCC(Cn2cncc2)CC1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN1CCC(CC1)Cn1cncc1)C
• InChI: InChI=1S/C16H24N4O/c1-13(2)16-18-15(11-21-16)10-19-6-3-14(4-7-19)9-20-8-5-17-12-20/h5,8,11-14H,3-4,6-7,9-10H2,1-2H3
• InChIKey: PKDIXMHGXRRSJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidine
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.48726648
• LogD (pH = 7.4): 1.368008
• Log P: 1.680282
• Molar Refractivity: 82.6205 cm^3
• Polarizability: 31.767439 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.92
• LOG S: -1.08
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5