methyl 3-[(3S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase ID: 777617
• Molecular Formular: C23H36N2O4
• Molecular Mass: 404.54294
• Monoisotopic Mass: 404.26750764
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C23H36N2O4/c1-17-18(2)22(27-3)7-5-19(17)15-24-10-9-21(25-11-13-29-14-12-25)20(16-24)6-8-23(26)28-4/h5,7,20-21H,6,8-16H2,1-4H3/t20-,21+/m0/s1
• InChIKey: LSIKTIPPOIVHLF-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-1-(4-methoxy-2,3-dimethylbenzyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4354439
• LogD (pH = 7.4): 0.7240693
• Log P: 2.786233
• Molar Refractivity: 115.7248 cm^3
• Polarizability: 45.206825 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.76
• LOG S: -1.38
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6