methyl 3-[(3S,4R)-1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate

• ChemBase ID: 641940
• Molecular Formular: C25H36N4O4
• Molecular Mass: 456.57774
• Monoisotopic Mass: 456.27365565
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C25H36N4O4/c1-19-22(25(31)29(26(19)2)21-7-5-4-6-8-21)18-27-12-11-23(28-13-15-33-16-14-28)20(17-27)9-10-24(30)32-3/h4-8,20,23H,9-18H2,1-3H3/t20-,23+/m0/s1
• InChIKey: JPBJLROXUFDCAE-NZQKXSOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(3S,4R)-1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(3S,4R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoate
• Synonyms: methyl 3-[(3S*,4R*)-1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-4-(4-morpholinyl)-3-piperidinyl]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.1173882
• LogD (pH = 7.4): -0.84436315
• Log P: 1.0449165
• Molar Refractivity: 128.8539 cm^3
• Polarizability: 49.736153 Å^3
• Polar Surface Area: 65.56 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: 3.83
• LOG S: -1.3
• Polar Surface Area: 68.94 Å^2
• Rotatable Bonds: 7