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

• ChemBase ID: 820362
• Molecular Formular: C20H28ClFN2O3
• Molecular Mass: 398.8993232
• Monoisotopic Mass: 398.17724867
• SMILES: c1(CN2C[C@@H]([C@H](N3CCOCC3)CC2)CCC(=O)OC)c(F)cccc1Cl
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H28ClFN2O3/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: BOGBRAYLIAXCED-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5443592
• LogD (pH = 7.4): 1.7419109
• Log P: 2.663808
• Molar Refractivity: 104.2004 cm^3
• Polarizability: 40.734787 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: 2.8
• LOG S: -1.34
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6