2-methyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase ID: 572504
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H21N5O2S/c1-13-7-17(25)16(8-21-13)19(26)24-5-2-3-14(9-24)18-20-4-6-23(18)10-15-11-27-12-22-15/h4,6-8,11-12,14H,2-3,5,9-10H2,1H3,(H,21,25)
• InChIKey: RTHLMJZEIFFBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-methyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-pyridin-4-one
• Synonyms: 2-methyl-5-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123601
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18103966
• LogD (pH = 7.4): 0.7962575
• Log P: 0.82209516
• Molar Refractivity: 104.3586 cm^3
• Polarizability: 38.889038 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.11
• LOG S: -2.36
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4