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

• ChemBase ID: 551016
• Molecular Formular: C21H28FN3O
• Molecular Mass: 357.4649232
• Monoisotopic Mass: 357.22164075
• SMILES: N1(C2CCN(Cc3nc4c(F)cccc4cc3)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H28FN3O/c1-15-12-25(13-16(2)26-15)19-8-10-24(11-9-19)14-18-7-6-17-4-3-5-20(22)21(17)23-18/h3-7,15-16,19H,8-14H2,1-2H3/t15-,16+
• InChIKey: GJINDMYQGLDOCR-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.41987148
• LogD (pH = 7.4): 1.6339538
• Log P: 2.9379268
• Molar Refractivity: 101.5794 cm^3
• Polarizability: 40.989216 Å^3
• Polar Surface Area: 28.6 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: 2.65
• LOG S: -3.06
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 3