3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]quinoline

• ChemBase ID: 832988
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)c1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H21N3O2/c25-21(18-11-17-6-1-2-8-20(17)23-13-18)24-10-4-7-19(14-24)26-15-16-5-3-9-22-12-16/h1-3,5-6,8-9,11-13,19H,4,7,10,14-15H2
• InChIKey: XMAKJUFAXZOCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]quinoline
• Synonyms: 3-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -1.85
• Polar Surface Area: 55.32 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2927876
• LogD (pH = 7.4): 2.3534403
• Log P: 2.3542826
• Molar Refractivity: 99.5615 cm^3
• Polarizability: 39.491947 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4