[(3S,5R)-1-(2-fluorobenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol

• ChemBase ID: 551607
• Molecular Formular: C18H27FN2O3
• Molecular Mass: 338.4169832
• Monoisotopic Mass: 338.20057095
• SMILES: N1(C(=O)c2c(F)cccc2)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1ccccc1F)C
• InChI: InChI=1S/C18H27FN2O3/c1-20(7-8-24-2)10-14-9-15(13-22)12-21(11-14)18(23)16-5-3-4-6-17(16)19/h3-6,14-15,22H,7-13H2,1-2H3/t14-,15+/m1/s1
• InChIKey: GABBUDRRCQGFOY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-1-(2-fluorobenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-1-(2-fluorobenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl]methanol
• Synonyms: ((3S*,5R*)-1-(2-fluorobenzoyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4245718
• LogD (pH = 7.4): -0.9371279
• Log P: 0.8657792
• Molar Refractivity: 92.6615 cm^3
• Polarizability: 35.215473 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.41
• LOG S: -2.17
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7