1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-(2-methoxybenzoyl)piperidine

• ChemBase ID: 330461
• Molecular Formular: C24H24N2O3S
• Molecular Mass: 420.52396
• Monoisotopic Mass: 420.15076364
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C24H24N2O3S/c1-29-21-12-6-5-11-19(21)23(27)18-10-7-13-26(15-18)24(28)20-16-30-22(25-20)14-17-8-3-2-4-9-17/h2-6,8-9,11-12,16,18H,7,10,13-15H2,1H3
• InChIKey: ZETDBYLUHIEBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.92025
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0988708
• LogD (pH = 7.4): 4.0988717
• Log P: 4.0988717
• Molar Refractivity: 117.437 cm^3
• Polarizability: 44.793537 Å^3
• Polar Surface Area: 59.5 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: 3.97
• LOG S: -4.42
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5