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

• ChemBase ID: 669069
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H23N3O2S/c1-2-6-17-20-16(13-24-17)18(22)21-10-5-8-15(11-21)23-12-14-7-3-4-9-19-14/h3-4,7,9,13,15H,2,5-6,8,10-12H2,1H3
• InChIKey: RQJZVSGXXWOJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5827706
• LogD (pH = 7.4): 2.5908086
• Log P: 2.590912
• Molar Refractivity: 93.623 cm^3
• Polarizability: 36.118874 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.13
• LOG S: -2.24
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6