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

• ChemBase ID: 456816
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2c[nH]c(=O)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H19N5O2S/c24-16-4-3-13(8-20-16)18(25)23-6-1-2-14(9-23)17-19-5-7-22(17)10-15-11-26-12-21-15/h3-5,7-8,11-12,14H,1-2,6,9-10H2,(H,20,24)
• InChIKey: XEPXGTQITFVGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43011573
• LogD (pH = 7.4): 0.18486367
• Log P: 0.21094349
• Molar Refractivity: 98.8933 cm^3
• Polarizability: 37.0565 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: -1.29
• LOG S: -2.1
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4