N-[2-(pyridin-3-yloxy)phenyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxamide

• ChemBase ID: 520251
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: N1(C(=O)CCc2ccncc2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1ccncc1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C25H26N4O3/c30-24(10-9-19-11-14-26-15-12-19)29-16-4-5-20(18-29)25(31)28-22-7-1-2-8-23(22)32-21-6-3-13-27-17-21/h1-3,6-8,11-15,17,20H,4-5,9-10,16,18H2,(H,28,31)
• InChIKey: XUBYHXNBKKTDFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-3-yloxy)phenyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(pyridin-3-yloxy)phenyl]-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxamide
• Synonyms: N-[2-(3-pyridinyloxy)phenyl]-1-[3-(4-pyridinyl)propanoyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -4.78
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.2611845
• LogD (pH = 7.4): 2.4218621
• Log P: 2.4242346
• Molar Refractivity: 122.0144 cm^3
• Polarizability: 46.703556 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.217169
• H Acceptors: 4