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

• ChemBase ID: 732752
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: c1(C(=O)N2CC(c3n(Cc4ncsc4)ccn3)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H21N5O2S/c1-13-4-5-16(18(25)22-13)19(26)24-7-2-3-14(9-24)17-20-6-8-23(17)10-15-11-27-12-21-15/h4-6,8,11-12,14H,2-3,7,9-10H2,1H3,(H,22,25)
• InChIKey: GGDJNIMCVAQDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-methyl-3-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 6-methyl-3-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07585213
• LogD (pH = 7.4): 0.5392043
• Log P: 0.5652054
• Molar Refractivity: 104.7875 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: -0.7
• LOG S: -2.71
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4