2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

• ChemBase ID: 380381
• Molecular Formular: C23H24N4O3S
• Molecular Mass: 436.52666
• Monoisotopic Mass: 436.15691165
• SMILES: C(=O)(N1CCC(Oc2c(C(=O)NCCc3ncsc3)cccc2)CC1)c1cnccc1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1)NCCc1cscn1
• InChI: InChI=1S/C23H24N4O3S/c28-22(25-11-7-18-15-31-16-26-18)20-5-1-2-6-21(20)30-19-8-12-27(13-9-19)23(29)17-4-3-10-24-14-17/h1-6,10,14-16,19H,7-9,11-13H2,(H,25,28)
• InChIKey: PDZYHQMVONKRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: 2-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• Synonyms: 2-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.13291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4766092
• LogD (pH = 7.4): 1.4817775
• Log P: 1.481844
• Molar Refractivity: 118.7304 cm^3
• Polarizability: 44.931465 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -5.61
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7