3-(2-methoxybenzoyl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine

• ChemBase ID: 327466
• Molecular Formular: C21H20N2O3S2
• Molecular Mass: 412.5251
• Monoisotopic Mass: 412.09153451
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C21H20N2O3S2/c1-26-17-8-3-2-7-15(17)19(24)14-6-4-10-23(12-14)21(25)16-13-28-20(22-16)18-9-5-11-27-18/h2-3,5,7-9,11,13-14H,4,6,10,12H2,1H3
• InChIKey: HWFWCNQCOAJPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.92025
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9433854
• LogD (pH = 7.4): 3.9433856
• Log P: 3.9433856
• Molar Refractivity: 120.2659 cm^3
• Polarizability: 42.413822 Å^3
• Polar Surface Area: 59.5 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: 3.89
• LOG S: -4.77
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4