4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-2-(pyridin-4-yl)quinoline

• ChemBase ID: 705557
• Molecular Formular: C25H22N4O
• Molecular Mass: 394.46838
• Monoisotopic Mass: 394.17936134
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C25H22N4O/c30-25(29-15-4-3-9-24(29)19-6-5-12-27-17-19)21-16-23(18-10-13-26-14-11-18)28-22-8-2-1-7-20(21)22/h1-2,5-8,10-14,16-17,24H,3-4,9,15H2
• InChIKey: YMSIOYCYPIBNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-2-(pyridin-4-yl)quinoline
• IUPAC Traditional name: 4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-2-(pyridin-4-yl)quinoline
• Synonyms: 2-(4-pyridinyl)-4-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5741107
• LogD (pH = 7.4): 3.6600378
• Log P: 3.66123
• Molar Refractivity: 115.7263 cm^3
• Polarizability: 47.09199 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -2.52
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3