6-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyridin-3-yloxy)ethyl]piperidine-3-carboxamide

• ChemBase ID: 698377
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOc1cnccc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCOc1cccnc1
• InChI: InChI=1S/C19H22N4O3/c24-18-7-6-15(13-23(18)14-16-4-1-2-9-21-16)19(25)22-10-11-26-17-5-3-8-20-12-17/h1-5,8-9,12,15H,6-7,10-11,13-14H2,(H,22,25)
• InChIKey: YMRHBYLCLGFXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyridin-3-yloxy)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyridin-3-yloxy)ethyl]piperidine-3-carboxamide
• Synonyms: 6-oxo-1-(2-pyridinylmethyl)-N-[2-(3-pyridinyloxy)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.987175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18829814
• LogD (pH = 7.4): -0.1025205
• Log P: -0.10132938
• Molar Refractivity: 94.8892 cm^3
• Polarizability: 37.082558 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: 0.25
• LOG S: -2.26
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7