methyl 4-{[(3S,4R)-3-(3-methoxy-3-oxopropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}benzoate

• ChemBase ID: 739606
• Molecular Formular: C22H32N2O5
• Molecular Mass: 404.49988
• Monoisotopic Mass: 404.23112213
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(C(=O)OC)cc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H32N2O5/c1-27-21(25)8-7-19-16-23(10-9-20(19)24-11-13-29-14-12-24)15-17-3-5-18(6-4-17)22(26)28-2/h3-6,19-20H,7-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: XHHHXVUXAAZOAU-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(3S,4R)-3-(3-methoxy-3-oxopropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(3S,4R)-3-(3-methoxy-3-oxopropyl)-4-(morpholin-4-yl)piperidin-1-yl]methyl}benzoate
• Synonyms: methyl 4-{[(3S*,4R*)-3-(3-methoxy-3-oxopropyl)-4-(4-morpholinyl)-1-piperidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0559974
• LogD (pH = 7.4): 0.29674858
• Log P: 1.9205384
• Molar Refractivity: 111.2045 cm^3
• Polarizability: 43.58952 Å^3
• Polar Surface Area: 68.31 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: 1.91
• LOG S: -1.31
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 7