methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase ID: 320216
• Molecular Formular: C20H28F2N2O3
• Molecular Mass: 382.4447264
• Monoisotopic Mass: 382.20679921
• SMILES: c1(CN2C[C@@H]([C@H](N3CCOCC3)CC2)CCC(=O)OC)c(F)cccc1F
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C20H28F2N2O3/c1-26-20(25)6-5-15-13-23(14-16-17(21)3-2-4-18(16)22)8-7-19(15)24-9-11-27-12-10-24/h2-4,15,19H,5-14H2,1H3/t15-,19+/m0/s1
• InChIKey: LUZADCIZIRKYSC-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-1-(2,6-difluorobenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9530809
• LogD (pH = 7.4): 1.306054
• Log P: 2.2024653
• Molar Refractivity: 99.612 cm^3
• Polarizability: 38.538124 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.23
• LOG S: -1.23
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6