methyl 3-[(3S,4R)-1-{[3-(benzyloxy)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase ID: 728845
• Molecular Formular: C27H36N2O4
• Molecular Mass: 452.58574
• Monoisotopic Mass: 452.26750764
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc(OCc2ccccc2)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C27H36N2O4/c1-31-27(30)11-10-24-20-28(13-12-26(24)29-14-16-32-17-15-29)19-23-8-5-9-25(18-23)33-21-22-6-3-2-4-7-22/h2-9,18,24,26H,10-17,19-21H2,1H3/t24-,26+/m0/s1
• InChIKey: NWJCMBAZIWWDAF-AZGAKELHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-{[3-(benzyloxy)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-{[3-(benzyloxy)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-1-[3-(benzyloxy)benzyl]-4-(4-morpholinyl)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.560652
• LogD (pH = 7.4): 1.7754343
• Log P: 3.4838634
• Molar Refractivity: 130.255 cm^3
• Polarizability: 51.27036 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.63
• LOG S: -2.88
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 9