N-(3,3-dimethyl-2-oxobutyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide

• ChemBase ID: 835717
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C1(C(=O)NCC(=O)C(C)(C)C)(Oc2cc3c(nccc3)cc2)CCNCC1
• Canonical SMILES: O=C(C(C)(C)C)CNC(=O)C1(CCNCC1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H27N3O3/c1-20(2,3)18(25)14-24-19(26)21(8-11-22-12-9-21)27-16-6-7-17-15(13-16)5-4-10-23-17/h4-7,10,13,22H,8-9,11-12,14H2,1-3H3,(H,24,26)
• InChIKey: YNQPFPQVHWZERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,3-dimethyl-2-oxobutyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• IUPAC Traditional name: N-(3,3-dimethyl-2-oxobutyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• Synonyms: N-(3,3-dimethyl-2-oxobutyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.796155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.87785167
• LogD (pH = 7.4): 0.26155823
• Log P: 2.3469965
• Molar Refractivity: 102.7803 cm^3
• Polarizability: 41.795937 Å^3
• Polar Surface Area: 80.32 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: 2.08
• LOG S: -3.67
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 6