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

• ChemBase ID: 837098
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(cc1)O)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H30N2O4/c1-25-20(24)7-4-17-15-21(14-16-2-5-18(23)6-3-16)9-8-19(17)22-10-12-26-13-11-22/h2-3,5-6,17,19,23H,4,7-15H2,1H3/t17-,19+/m0/s1
• InChIKey: AUOMKTDPWHRHNF-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.649869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4440346
• LogD (pH = 7.4): -0.10460741
• Log P: 1.1436604
• Molar Refractivity: 101.1601 cm^3
• Polarizability: 39.766357 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.27
• LOG S: -1.45
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6