methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase ID: 842036
• Molecular Formular: C21H32N2O5
• Molecular Mass: 392.48918
• Monoisotopic Mass: 392.23112213
• SMILES: c1(CN2C[C@@H]([C@H](N3CCOCC3)CC2)CCC(=O)OC)c(ccc(c1)OC)O
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C21H32N2O5/c1-26-18-4-5-20(24)17(13-18)15-22-8-7-19(23-9-11-28-12-10-23)16(14-22)3-6-21(25)27-2/h4-5,13,16,19,24H,3,6-12,14-15H2,1-2H3/t16-,19+/m0/s1
• InChIKey: WGOAUQICISFOOQ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-1-(2-hydroxy-5-methoxybenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.686379
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7415638
• LogD (pH = 7.4): -0.6463644
• Log P: 0.47665185
• Molar Refractivity: 107.6233 cm^3
• Polarizability: 42.293182 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.37
• LOG S: -1.17
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 6