4-(5-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase ID: 717240
• Molecular Formular: C24H33N3O2S
• Molecular Mass: 427.60272
• Monoisotopic Mass: 427.22934831
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C24H33N3O2S/c1-24(2,3)20-8-6-18(7-9-20)22(28)19-5-4-10-26(16-19)17-21-15-25-23(30-21)27-11-13-29-14-12-27/h6-9,15,19H,4-5,10-14,16-17H2,1-3H3
• InChIKey: LTTFUUJKOWLYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC Traditional name: 4-(5-{[3-(4-tert-butylbenzoyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• Synonyms: (4-tert-butylphenyl)(1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.598665
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6434143
• LogD (pH = 7.4): 4.343665
• Log P: 4.8079815
• Molar Refractivity: 123.2805 cm^3
• Polarizability: 47.18422 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.71
• LOG S: -4.42
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6