2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 367949
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: c1(nc(cs1)C(=O)N)N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C21H21N3O3S/c1-27-17-7-6-13-9-15(5-4-14(13)10-17)19(25)16-3-2-8-24(11-16)21-23-18(12-28-21)20(22)26/h4-7,9-10,12,16H,2-3,8,11H2,1H3,(H2,22,26)
• InChIKey: CKYYPTHPWIZRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[3-(6-methoxy-2-naphthoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1883545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.475885
• LogD (pH = 7.4): 3.4758859
• Log P: 3.4758856
• Molar Refractivity: 108.8331 cm^3
• Polarizability: 42.06884 Å^3
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.71
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 5