(2R,6S)-4-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine

• ChemBase ID: 559627
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: c1(nc(on1)CN1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-20-17-31(18-21(2)32-20)24-13-15-30(16-14-24)19-25-28-27(29-33-25)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,20-21,24,26H,13-19H2,1-2H3/t20-,21+
• InChIKey: TVKCFCZANTZCSU-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-2,6-dimethylmorpholine
• Synonyms: (2R*,6S*)-4-(1-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4301645
• LogD (pH = 7.4): 3.345998
• Log P: 4.4664903
• Molar Refractivity: 131.9228 cm^3
• Polarizability: 50.767006 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.47
• LOG S: -3.9
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6