8-chloro-2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}quinoline

• ChemBase ID: 661143
• Molecular Formular: C20H26ClN3O
• Molecular Mass: 359.89294
• Monoisotopic Mass: 359.17644015
• SMILES: n1c(N2CCC(N3C[C@H](O[C@H](C3)C)C)CC2)ccc2c1c(Cl)ccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H26ClN3O/c1-14-12-24(13-15(2)25-14)17-8-10-23(11-9-17)19-7-6-16-4-3-5-18(21)20(16)22-19/h3-7,14-15,17H,8-13H2,1-2H3/t14-,15+
• InChIKey: BLZINJXPEYILKO-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}quinoline
• IUPAC Traditional name: 8-chloro-2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}quinoline
• Synonyms: 8-chloro-2-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5238596
• LogD (pH = 7.4): 3.3058932
• Log P: 4.0789022
• Molar Refractivity: 102.8894 cm^3
• Polarizability: 40.99016 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -2.71
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 2