(2R,6S)-4-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine

• ChemBase ID: 593653
• Molecular Formular: C19H28F2N2O2
• Molecular Mass: 354.4346264
• Monoisotopic Mass: 354.21188459
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)F)F
• InChI: InChI=1S/C19H28F2N2O2/c1-13-10-23(11-14(2)25-13)15-6-8-22(9-7-15)12-16-18(24-3)5-4-17(20)19(16)21/h4-5,13-15H,6-12H2,1-3H3/t13-,14+
• InChIKey: ZLXVRIFPWWTZPI-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-{1-[(2,3-difluoro-6-methoxyphenyl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine
• Synonyms: (2R*,6S*)-4-[1-(2,3-difluoro-6-methoxybenzyl)-4-piperidinyl]-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.46107888
• LogD (pH = 7.4): 1.4468983
• Log P: 2.683831
• Molar Refractivity: 94.8599 cm^3
• Polarizability: 36.57142 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -3.11
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4