4-[4-(piperidine-1-carbonyl)phenoxy]-1-(1,3-thiazol-2-ylmethyl)piperidine

• ChemBase ID: 577591
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: C(=O)(N1CCCCC1)c1ccc(OC2CCN(Cc3nccs3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1nccs1)N1CCCCC1
• InChI: InChI=1S/C21H27N3O2S/c25-21(24-11-2-1-3-12-24)17-4-6-18(7-5-17)26-19-8-13-23(14-9-19)16-20-22-10-15-27-20/h4-7,10,15,19H,1-3,8-9,11-14,16H2
• InChIKey: UYTBRCJHODDUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(piperidine-1-carbonyl)phenoxy]-1-(1,3-thiazol-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-[4-(piperidine-1-carbonyl)phenoxy]-1-(1,3-thiazol-2-ylmethyl)piperidine
• Synonyms: 4-[4-(1-piperidinylcarbonyl)phenoxy]-1-(1,3-thiazol-2-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1087667
• LogD (pH = 7.4): 2.3455822
• Log P: 2.4471717
• Molar Refractivity: 108.1341 cm^3
• Polarizability: 41.53425 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -3.42
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5