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

• ChemBase ID: 731986
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C22H23N3O2S/c26-22(20-16-28-21(24-20)14-17-6-2-1-3-7-17)25-12-9-19(10-13-25)27-15-18-8-4-5-11-23-18/h1-8,11,16,19H,9-10,12-15H2
• InChIKey: HXYDIGKPESWWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8146033
• LogD (pH = 7.4): 2.8226411
• Log P: 2.8227446
• Molar Refractivity: 109.3378 cm^3
• Polarizability: 42.01076 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: 1.77
• LOG S: -2.28
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 6