6-({4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]piperidin-4-yl}oxy)quinoline

• ChemBase ID: 695538
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)C2(Oc3cc4c(nccc4)cc3)CCNCC2)C[C@@H]2N[C@H](C1)CC2
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc2c(c1)cccn2)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C21H26N4O2/c26-20(25-13-16-3-4-17(14-25)24-16)21(7-10-22-11-8-21)27-18-5-6-19-15(12-18)2-1-9-23-19/h1-2,5-6,9,12,16-17,22,24H,3-4,7-8,10-11,13-14H2/t16-,17+
• InChIKey: NXNQDUUEEVUZDW-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]piperidin-4-yl}oxy)quinoline
• IUPAC Traditional name: 6-({4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]piperidin-4-yl}oxy)quinoline
• Synonyms: 6-({4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylcarbonyl]piperidin-4-yl}oxy)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.491889
• LogD (pH = 7.4): -3.580815
• Log P: 0.9529306
• Molar Refractivity: 101.9757 cm^3
• Polarizability: 41.798347 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -3.11
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3