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

• ChemBase ID: 378729
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C18H23N3O2S/c1-2-4-17-20-16(13-24-17)18(22)21-9-6-15(7-10-21)23-12-14-5-3-8-19-11-14/h3,5,8,11,13,15H,2,4,6-7,9-10,12H2,1H3
• InChIKey: DRPUVRMCKGGBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.991886
• LogD (pH = 7.4): 2.051212
• Log P: 2.0520375
• Molar Refractivity: 94.366 cm^3
• Polarizability: 36.117764 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: 1.12
• LOG S: -1.38
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6