{3-benzyl-1-[2-(pyridin-4-yl)quinoline-4-carbonyl]piperidin-3-yl}methanol

• ChemBase ID: 508244
• Molecular Formular: C28H27N3O2
• Molecular Mass: 437.53288
• Monoisotopic Mass: 437.21032712
• SMILES: c1(C(=O)N2CC(Cc3ccccc3)(CO)CCC2)cc(nc2c1cccc2)c1ccncc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc(nc2c1cccc2)c1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C28H27N3O2/c32-20-28(18-21-7-2-1-3-8-21)13-6-16-31(19-28)27(33)24-17-26(22-11-14-29-15-12-22)30-25-10-5-4-9-23(24)25/h1-5,7-12,14-15,17,32H,6,13,16,18-20H2
• InChIKey: KMMXNOLYDQOXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.116697
• LogD (pH = 7.4): 4.134998
• Log P: 4.135237
• Molar Refractivity: 128.9408 cm^3
• Polarizability: 52.298035 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -5.6
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5