methyl 3-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase ID: 371143
• Molecular Formular: C22H34N2O5
• Molecular Mass: 406.51576
• Monoisotopic Mass: 406.2467722
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc(cc(c1)OC)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C22H34N2O5/c1-26-19-12-17(13-20(14-19)27-2)15-23-7-6-21(24-8-10-29-11-9-24)18(16-23)4-5-22(25)28-3/h12-14,18,21H,4-11,15-16H2,1-3H3/t18-,21+/m0/s1
• InChIKey: LJXOZBCJYWJRJZ-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-1-(3,5-dimethoxybenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.3090365
• LogD (pH = 7.4): 0.11063946
• Log P: 1.6017189
• Molar Refractivity: 112.1056 cm^3
• Polarizability: 44.202953 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.95
• LOG S: -0.62
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 6