N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase ID: 858061
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: C(=O)(c1scnc1)N1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCC1CCCN(C1)C(=O)c1cncs1
• InChI: InChI=1S/C21H21N3O2S/c25-20(18-9-3-7-16-6-1-2-8-17(16)18)23-11-15-5-4-10-24(13-15)21(26)19-12-22-14-27-19/h1-3,6-9,12,14-15H,4-5,10-11,13H2,(H,23,25)
• InChIKey: ZBBLITKFVFUWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC Traditional name: N-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• Synonyms: N-{[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]methyl}-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4382987
• LogD (pH = 7.4): 2.4383035
• Log P: 2.4383035
• Molar Refractivity: 106.5878 cm^3
• Polarizability: 41.20312 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -4.32
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4