2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-2-yl}pyridine

• ChemBase ID: 516213
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)sc(nc1C)C(C)C
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H23N3OS/c1-12(2)17-20-13(3)16(23-17)18(22)21-11-7-5-9-15(21)14-8-4-6-10-19-14/h4,6,8,10,12,15H,5,7,9,11H2,1-3H3
• InChIKey: KRCGRRPOVRYERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 2-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]pyridine
• Synonyms: 2-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1967056
• LogD (pH = 7.4): 3.210839
• Log P: 3.2110224
• Molar Refractivity: 91.9767 cm^3
• Polarizability: 35.331024 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.74
• LOG S: -1.79
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3