3-(6-methoxynaphthalene-2-carbonyl)-1-(1,3-thiazole-5-carbonyl)piperidine

• ChemBase ID: 729333
• Molecular Formular: C21H20N2O3S
• Molecular Mass: 380.4601
• Monoisotopic Mass: 380.11946351
• SMILES: N1(C(=O)c2scnc2)CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)c1cncs1
• InChI: InChI=1S/C21H20N2O3S/c1-26-18-7-6-14-9-16(5-4-15(14)10-18)20(24)17-3-2-8-23(12-17)21(25)19-11-22-13-27-19/h4-7,9-11,13,17H,2-3,8,12H2,1H3
• InChIKey: SRPFGTNZBLMZRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxynaphthalene-2-carbonyl)-1-(1,3-thiazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-(6-methoxynaphthalene-2-carbonyl)-1-(1,3-thiazole-5-carbonyl)piperidine
• Synonyms: (6-methoxy-2-naphthyl)[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.316181
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8775287
• LogD (pH = 7.4): 2.877533
• Log P: 2.8775332
• Molar Refractivity: 104.8807 cm^3
• Polarizability: 40.93811 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -4.02
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3