3-(3-methoxybenzoyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine

• ChemBase ID: 434764
• Molecular Formular: C23H24N2O2S
• Molecular Mass: 392.51386
• Monoisotopic Mass: 392.15584902
• SMILES: n1c(csc1CN1CC(C(=O)c2cc(OC)ccc2)CCC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H24N2O2S/c1-27-20-11-5-9-18(13-20)23(26)19-10-6-12-25(14-19)15-22-24-21(16-28-22)17-7-3-2-4-8-17/h2-5,7-9,11,13,16,19H,6,10,12,14-15H2,1H3
• InChIKey: JCQYJVFHGAYNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxybenzoyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine
• IUPAC Traditional name: 3-(3-methoxybenzoyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine
• Synonyms: (3-methoxyphenyl){1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.348429
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8621795
• LogD (pH = 7.4): 4.315436
• Log P: 4.5052633
• Molar Refractivity: 112.4085 cm^3
• Polarizability: 44.92097 Å^3
• Polar Surface Area: 42.43 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: 4.79
• LOG S: -4.04
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5