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

• ChemBase ID: 715359
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H23N3O2S/c1-12(2)18-21-13(3)17(25-18)19(24)22-9-5-7-15(11-22)16(23)14-6-4-8-20-10-14/h4,6,8,10,12,15H,5,7,9,11H2,1-3H3
• InChIKey: JYWUEJMJJLFNFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.843542
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3184257
• LogD (pH = 7.4): 2.3259156
• Log P: 2.3260121
• Molar Refractivity: 98.044 cm^3
• Polarizability: 37.24874 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -2.99
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 4