N-(2-phenylethyl)-4-{[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 535382
• Molecular Formular: C24H25N3O3S
• Molecular Mass: 435.5386
• Monoisotopic Mass: 435.16166268
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(C(=O)NCCc3ccccc3)cc2)scnc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)c1cncs1)NCCc1ccccc1
• InChI: InChI=1S/C24H25N3O3S/c28-23(26-13-10-18-4-2-1-3-5-18)19-6-8-20(9-7-19)30-21-11-14-27(15-12-21)24(29)22-16-25-17-31-22/h1-9,16-17,21H,10-15H2,(H,26,28)
• InChIKey: IRHVYOCAXBHZPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-4-{[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(2-phenylethyl)-4-{[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2-phenylethyl)-4-{[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8021276
• LogD (pH = 7.4): 2.8021324
• Log P: 2.8021324
• Molar Refractivity: 121.2492 cm^3
• Polarizability: 45.825344 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -6.35
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7