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

• ChemBase ID: 674325
• Molecular Formular: C22H34N2O5
• Molecular Mass: 406.51576
• Monoisotopic Mass: 406.2467722
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc(c(cc1)O)OCC)CCC(=O)OC
• Canonical SMILES: CCOc1cc(ccc1O)CN1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCOCC1
• InChI: InChI=1S/C22H34N2O5/c1-3-29-21-14-17(4-6-20(21)25)15-23-9-8-19(24-10-12-28-13-11-24)18(16-23)5-7-22(26)27-2/h4,6,14,18-19,25H,3,5,7-13,15-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: UEERLYDYUAICBS-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.000045
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1115112
• LogD (pH = 7.4): 0.31277376
• Log P: 1.5018687
• Molar Refractivity: 112.3719 cm^3
• Polarizability: 44.1334 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.65
• LOG S: -2.08
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 6