4,6-dimethyl-3-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 852424
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C16H19N3O2S/c1-10-9-11(2)18-14(20)13(10)16(21)19-7-4-3-5-12(19)15-17-6-8-22-15/h6,8-9,12H,3-5,7H2,1-2H3,(H,18,20)
• InChIKey: PTDGSJZFMJZJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-3-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 4,6-dimethyl-3-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.2
• LOG S: -2.54
• Polar Surface Area: 66.06 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.033767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2085366
• LogD (pH = 7.4): 1.2086117
• Log P: 1.2087033
• Molar Refractivity: 86.8716 cm^3
• Polarizability: 32.55216 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2