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

• ChemBase ID: 549503
• Molecular Formular: C20H28F2N2O3
• Molecular Mass: 382.4447264
• Monoisotopic Mass: 382.20679921
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc(c(cc1)F)F)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H28F2N2O3/c1-26-20(25)5-3-16-14-23(13-15-2-4-17(21)18(22)12-15)7-6-19(16)24-8-10-27-11-9-24/h2,4,12,16,19H,3,5-11,13-14H2,1H3/t16-,19+/m0/s1
• InChIKey: HQVNZJXPMDFGKO-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2805314
• LogD (pH = 7.4): 1.115203
• Log P: 2.2024653
• Molar Refractivity: 99.612 cm^3
• Polarizability: 38.536297 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 2.16
• LOG S: -1.58