N-(pyridin-2-ylmethyl)-1-(quinoxaline-6-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 558929
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: C(=O)(N1CCC(C(=O)NCc2ncccc2)CC1)c1cc2nccnc2cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccc2c(c1)nccn2)NCc1ccccn1
• InChI: InChI=1S/C21H21N5O2/c27-20(25-14-17-3-1-2-8-22-17)15-6-11-26(12-7-15)21(28)16-4-5-18-19(13-16)24-10-9-23-18/h1-5,8-10,13,15H,6-7,11-12,14H2,(H,25,27)
• InChIKey: WAXVWLWBXRGJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-1-(quinoxaline-6-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-1-(quinoxaline-6-carbonyl)piperidine-4-carboxamide
• Synonyms: N-(pyridin-2-ylmethyl)-1-(quinoxalin-6-ylcarbonyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6571875
• LogD (pH = 7.4): 0.6749558
• Log P: 0.67518747
• Molar Refractivity: 103.3565 cm^3
• Polarizability: 40.951187 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.91
• LOG S: -1.17
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4