2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 583411
• Molecular Formular: C22H22N2O2S
• Molecular Mass: 378.48728
• Monoisotopic Mass: 378.14019895
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)Cc1csc(n1)C
• InChI: InChI=1S/C22H22N2O2S/c1-15-23-20(14-27-15)12-21(25)24-10-4-7-19(13-24)22(26)18-9-8-16-5-2-3-6-17(16)11-18/h2-3,5-6,8-9,11,14,19H,4,7,10,12-13H2,1H3
• InChIKey: UZCULDAUISBNMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(naphthalene-2-carbonyl)piperidin-1-yl]ethanone
• Synonyms: {1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}(2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.318388
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3904881
• LogD (pH = 7.4): 3.3918283
• Log P: 3.3918455
• Molar Refractivity: 106.7535 cm^3
• Polarizability: 42.222767 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.57
• LOG S: -4.69
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4