1-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase ID: 467943
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: N1(C(=O)/C=C/c2nc[nH]c2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)/C=C/c1c[nH]cn1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H23N5O3/c29-22(10-9-18-13-25-16-26-18)28-12-4-5-17(15-28)23(30)27-20-7-1-2-8-21(20)31-19-6-3-11-24-14-19/h1-3,6-11,13-14,16-17H,4-5,12,15H2,(H,25,26)(H,27,30)/b10-9+
• InChIKey: QJVWZWITLCCRGH-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2E)-3-(1H-imidazol-4-yl)prop-2-enoyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(2E)-3-(1H-imidazol-4-yl)-2-propenoyl]-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.201269
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.224853
• LogD (pH = 7.4): 1.8177203
• Log P: 1.8376216
• Molar Refractivity: 117.7723 cm^3
• Polarizability: 44.25997 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -5.04
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 6