2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 679314
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O2/c26-20-13-18(17-6-1-2-7-19(17)24-20)21(27)23-15-8-11-25(12-9-15)14-16-5-3-4-10-22-16/h1-7,10,15,18H,8-9,11-14H2,(H,23,27)(H,24,26)
• InChIKey: CAZAUWBHRJFYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: 2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6974745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9225538
• LogD (pH = 7.4): 0.56180906
• Log P: 0.7711755
• Molar Refractivity: 104.5293 cm^3
• Polarizability: 39.906967 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -2.03
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4