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

• ChemBase ID: 623427
• Molecular Formular: C22H34N2O5
• Molecular Mass: 406.51576
• Monoisotopic Mass: 406.2467722
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C22H34N2O5/c1-26-19-6-4-18(21(14-19)27-2)16-23-9-8-20(24-10-12-29-13-11-24)17(15-23)5-7-22(25)28-3/h4,6,14,17,20H,5,7-13,15-16H2,1-3H3/t17-,20+/m0/s1
• InChIKey: SRVZMHDRSQWYSJ-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.1997888
• LogD (pH = 7.4): 0.23318635
• Log P: 1.6017189
• Molar Refractivity: 112.1056 cm^3
• Polarizability: 44.20313 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: -0.28
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 6