ethyl 2-{1-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]piperidin-2-yl}acetate

• ChemBase ID: 693253
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1(nc(sc1)c1cnccc1)C(=O)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1csc(n1)c1cccnc1
• InChI: InChI=1S/C18H21N3O3S/c1-2-24-16(22)10-14-7-3-4-9-21(14)18(23)15-12-25-17(20-15)13-6-5-8-19-11-13/h5-6,8,11-12,14H,2-4,7,9-10H2,1H3
• InChIKey: OWBFKRYHQWXXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]piperidin-2-yl}acetate
• Synonyms: ethyl (1-{[2-(3-pyridinyl)-1,3-thiazol-4-yl]carbonyl}-2-piperidinyl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2390637
• LogD (pH = 7.4): 2.2506602
• Log P: 2.2508104
• Molar Refractivity: 104.8248 cm^3
• Polarizability: 36.97656 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.77
• LOG S: -3.33
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 6