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

• ChemBase ID: 636431
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc(Oc2ccccc2)ccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C26H34N2O4/c1-30-26(29)11-10-22-20-27(13-12-25(22)28-14-16-31-17-15-28)19-21-6-5-9-24(18-21)32-23-7-3-2-4-8-23/h2-9,18,22,25H,10-17,19-20H2,1H3/t22-,25+/m0/s1
• InChIKey: OOQFSLUDLWUHPO-WIOPSUGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.59104997
• LogD (pH = 7.4): 1.77044
• Log P: 3.4173486
• Molar Refractivity: 125.42 cm^3
• Polarizability: 49.48897 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.04
• LOG S: -2.46
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 8